Publications

​Publication Summary
Since 2014, we have published 386 refereed articles. Total citations >20,000, h-index = 75. Google Scholar; ResearchGate
​Publication Highlights
Published in leading journals incl.: Nature Catal. (×2), Nature Sustain. (×1), Nature Commun. (×8), J. Am. Chem. Soc. (×14), Angew. Chem. Int. Ed. (×22), ACS Catal. (×26), Adv. Mater. (×10), ​Energy Environ. Sci. (×3), PNAS (×3), Chem. Sci. (×11), J. Mater. Chem. A (×21), Small (×14), J. Chem. Phys. (×6), ACS Nano (×7), Adv. Energy Mater. (×7), Adv. Funct. Mater. (×14), Chem. Mater. (×3), ACS Energy Lett. (×3), JACS Au (×1), Phys. Rev. B (×1), Adv. Sci. (×5), Nano Lett. (×2), ​J. Phys. Chem. Lett. (×4), ​Chem Catal. (×5), Acc. Chem. Res. (×1), Commun. Chem. (×1), J. Catal. (×4), Nano Energy (×2), J. Phys. Chem. C (×7), Phys. Chem. Chem. Phys. (×7), Environ. Sci. Technol. (×2), Appl. Catal. B-Environ. (×5), Chem. Eng. J. (×7), ACS Appl. Mater. Inter. (×3), Acc. Mater. Res. (×1), Small Methods (×2), ChemSusChem (×1), ChemCatChem (×6), ACS Sustain. Chem. Eng. (×4), Small Structures (×1), Environ. Sci. Nano (×2), Chem. Commun. (×6), Nanoscale (×1), J. CO2 Util. (×2), Energy Storage Mater. (×3), Dalton Trans. (×4), ChemPhysChem (×2), Coord, Chem. Rev. (×2), Renew. Sust. Energ. Rev. (×1), Langmuir (×1), Chin. J. Catal. (×2), Fuel (×3), J. Energy Chem. (×2), Chem. Eur. J. (×3), Mater. Today Energy (×1), J. Environ. Chem. Eng. (×1), J. Colloid Interface Sci. (×2), J. Mater. Sci. Technol. (×2), Inorg. Chem. Front. (×1), Carbon (×1),  Catal. Sci. Tech. (×2), AIChE Journal (×2), Nat. Sci. Rev. (×2), etc. 36 Cover Articles, >30 ESI Hot Papers, and >100 ESI Highly Cited Papers.

​​Publication List  
(including under-review papers; †: equally contributed; *: corresponding author)
2026 (Under Review)
[398] J. Zhu, D. Wu, Z. Sun*, H. Li*, X. Huang*, and Z. Nie, "Towards an Artificial Intelligence Ecosystem for Functional Polymer Design", Revision submitted to Polymer Chemistry, 2026.
[397] Y. Wang, Q. Wang, S.-H. Jang, and H. Li*, "Physics-Grounded Materials Artificial Intelligence for Reliable Materials Discovery", Revision submitted to Advanced Functional Materials, 2026 (Invited Perspective).
[396] B. Yang, S. Bhattacharya, H. Liu, M. Pence, K. A. U. Madhushani, B. G. Duersch, L. Yu, H. Park, D. D. Mal, D. Li, C. Duan, H. Li*, P. V. Sushko*, and L. Luo*, "Grain-Boundary-Facilitated Palladium Hydride Formation Enables Humidity-Tolerant Catalytic Hydrogen Sensing", Revision resubmitted to Advanced Materials, 2026​.
[395] M. Wu, K. Wang, L. Zhang, H. Li*, and H. Li*, "Atom-Level Pinning Effect Governs Hydrogen Spillover and Ni1–O–Ni2 Spatial Proximity to Boost Electrooxidative Coupling of Anilines into Azos", Revision resubmitted to Nature Communications, 2026​.
[394] Y. Hao*, Z. Guo*, T. Lu, L. Zhang, T. Huang, J. Xu, W. Zhou, S. Zeng, L. Yi, and H. Li*, "Architecting Random-Fragment Fe-Organic Aggregates on Ni-Organic Frameworks to Enhance Oxygen Evolution Reaction", Revision resubmitted to Chemistry of Materials, 2026​.
[393] L. Xu*, B. Wang, B. Gao, Z. Cai, L. Zhang, H. Zhuang, Y. Zhu*, and S. Zhou*, H. Li*, and Y. Wang*, "Dynamic ionic shielding reverses interfacial reduction priority for selective oxime electrosynthesis", Revision resubmitted to Nature Communications, 2026​.
[392] Y. Ji, Z. Guo, R. Cao, J. Xie, Y. Fu, Y. Bu, C. Peng, M. Zhao, J. Wang, J. Chen, J. Zhou, D. Ma*, H. Li*, and M. Li*, "Hydrogen-Bonding-Steered Waste Plastic Photoreforming for Hydrogen Production and Enantioselectivty", Revision resubmitted to Journal of the American Chemical Society, 2026​.
[391] D. Zhang, Z. Yu, F. Liu, Y. Li, J. Chen, X. Geng, Y. Chen, L. Wei*, and H. Li*, "Spin State versus Potential of Zero Charge as Predictors of Density-Dependent Oxygen Reduction in M–N–C Electrocatalysts", Revision resubmitted to Journal of the American Chemical Society, 2026​.
[390] C. Peng1, Y. Bu, S. Li, X. Han, C. Liu, Q. Jiang, Y. Wang, Y. Zhang, Y. Fu, J. Xie, J. Zhou, H. Li, K. Wu*, Z. Zhao*, and M. Li*., "Homo/Heterogeneous Dual Active Centers Enable Selective Electrochemical C–N Coupling of CO2 and Nitrate to Formamide", Revision resubmitted to Angewandte Chemie International Edition, 2026​.
[389] Z. Guo, Y. Yu, S. Ye, D. Chen, C. Chen, X. Jia, D. Zhang, L. Wei, M. Zhou*, S. Li*, J. Xu* and H. Li*, "Operando Surface Dynamics Govern the pH-Universal Activity and Stability of Cobalt Phosphide for Hydrogen Evolution", Revision submitted to Journal of the American Chemical Society, 2026.
[388] Y. Cheng, S. Li, Y. Wang, H. Zhang, Q. Jiang, Y.-Z. Yu* , T. Li, Y. Xu, X. Tian, T. Wang, J. Xu, X. Su, J. Fan, H. Li*, and Z.-Y. Wu*, "Boosting selective ammonia electrosynthesis from nitrate over noble metal catalysts via surface oxidation engineering", Revision submitted to Nature Synthesis, 2026.

2026
[387] Y. Lu, T. Lu, D. Zhang, L. Ye*, and H. Li*, "Multi-AI Agent Framework Reveals the "Oxide Gatekeeper" in Aluminum Nanoparticle Oxidation", Proceedings of the National Academy of Sciences (PNAS), 2026, In Press.
[386] J. Ni, Y. Wang, Z. Shi, C. Huang, M. Yu, H. Liu, M. Xiao*, C. Liu*, H. Li*, and W. Xing*, "Dynamic Electron Redistribution on Rooted-type High-Entropy Perovskite-supported Ir Catalysts for Durable Proton Exchange Membrane Water Electrolysis", Journal of the American Chemical Society, 2026, In Press.
[385] X. Zhang, J. Hu, X. Yao, W. Yan, L. Zhang, Y. Tang, M. Li*, H. Li*, and G. Fu*, "Pre-catalysts for Hydrogen Evolution Reaction: From Dynamic Reconstruction to Rational Design", Chemical Science, 2026​, In Press (Invited Review).
[384] K. Sau*, I. Hamada*, T. Ikeshoji, Y. Lu, S. Roy, S. Furukawa, L. Zhang, H. B. Tran, T. Kondo, H. Li, and S. Orimo*, "Hybrid sampling approach to machine-learning potentials for gas adsorption: Hydrogen adsorption in MOF-303", Physical Review Materials, 2026, In Press.
[383] C. Yin, Z. Fu, Y Zhou, C. Fang, H. Cai, Z. Li, H. Li, J. Yan, and A. Cao*, "Single-Atom Defects Break the Trade-Off Between Intrinsic Activity and Site Density on Fe for ammonia synthesis", ACS Catalysis, 2026, In Press.
[382] S. Zhai, S. Ye, Q. Han, J. Chen, F. She, S. Pei, F. Liu, J. Chen*, H. Li*, and L.Wei*, "An Electrocatalyst with Dense Single Atom Platinum Sites for Efficient Hydrogen Evolution Reaction", ACS Catalysis, 2026, In Press.
[381] X. Yang, Z. Guo, P. Wang, J. Prabowo, Y. Wang, J. Chen, J. Wu, X. Huang, Y. Feng, C. Rong, F. Liu. H. Li*, L. Wei*, and Y. Chen*, "Orders-of-magnitude reactivity enhancement in persulfate activation by curvature-dependent oxygenated carbon nanotubes", Chemical Engineering Journal, 2026, 180739​.
[380] C. Ma, L. Zhang, Y. Chen, W. Du, S. Fang, Z. Jiang, C. Liu, X. Ma, R. Su, G. Wang, M Yu, D. Zhong, J. Zhu, W. Gong, H. Gu, L. Li, C. Shen, R. Wu, Z. Wu, K. Xu, M. Zhou, D. He*, X. Huang*, S. Jiang*, P. Ou*, J. Peng*, Y. Zhang*, J. Zhao*, D. Zhang*, P. Ma*, Z. Li*, and H. Li*, "Empowering Polymeric Materials Discovery by Artificial Intelligence",  JACS Au, 2026​, In Press (Cover Article).
[379] X. Liu, C. Wang, X. Wu, X. Zhu, Y. Tang, K. Sun, J. Jiang, H. Li, H. Sun*, and G. Fu*, "Hydrophilic RuGd Alloy Redirecting Interfacial Water Adsorption Configuration for Long-Term and Ampere-Level Hydrogen Evolution", Angewandte Chemie International Edition, 2026​, e6236000​.
[378] S.-H. Jang, Y. Yao, C. Liu, L. Zhang*, D. Zhang, X. Jia, H. B. Tran, E. J. Cheng, R. Sato, Y. Ohashi, T. Sato, Y. Hashimoto, M. Allendorf, N. Artrith, M. Baricco, A. Borgschulte, D. P. Broom, A. Cao, B. W. J. Chen, L. Chen, P. Chen, E. S. Cho, S. Deledda, Z. Ding, M. Dornheim, M. Felderhoff, Y. Filinchuk, G. E. Froudakis, M. Gao, T. Gennett, Z. Guo, I. Hamada, J. Hattrick-Simpers, B. C. Hauback, M. Hirscher, T. R. Jensen, B. Jia, H. S. Kim, T. Kondo, K. Kutsukake, X.-Y. Li, T. Liu, P. Ma, J. Mao, R. Mohtadi, H. Oh, M. Paskevicius, C. J. Pickard, A. Pundt, A. Ramirez-Cuesta, H. Saitoh, K. Shi, A. Soon, C. Sun, C. Wolverton, H. Yabu, W. Yang, Z. Yao, X. Yu, J. Zou, S. Hu, P. Zhou, X. Lin, Z. Hu, Z. Zhou, P. Ou*, J. Peng*, S. Orimo*, and H. Li*, "Building A Physics-Aware AI Ecosystem for Solid-state Hydrogen Storage Materials", ACS Energy Letters, 2026, In Press.
[377] S. Zhao, Y. Wang, S. Ye, H. Liu, X. Jia, L. Zhang, B. Da, Q. Wang, H. Zheng*, H. Li*, and W-Y. Li*, "Balanced Electron Donation Governs Adsorption Site Selection in CO2 Electroreduction to HCOOH on Transition Metal-Doped Magnesium Oxides", Journal of Physical Chemistry Letters, 2026​, In Press.
[376] L. S. Veiga, D. Zhang, T. Lu, Y. Lu, and H. Li*, "From Prediction to Realization: Large Language Models and AI Agents for Inorganic Materials Discovery", Chemical Synthesis, 2026​, 6, 66.
[375] S. Xu, L. Li, Y. Yan, W. Li, J. Chen, L. Zhang, P. Ma, X. Ding*, and H. Li*, "Insights into Nitrate-to-Ammonia Electrocatalysis on Graphene-Supported Asymmetric M1N3–M2N4 Dual-Atom Catalysts", ChemCatChem, 2026​, 18, e71013.
[374] T. Liu*, X. Hou, S. Ye, K. Ishibashi, Y. Hirai, Y. Matsuo, S. Ono, H. Li*, and H. Yabu*, "Unraveling Structure-Dependent Performance of Cu–N–C Molecular Catalysts for Electrocatalytic CO2 Methanation", Small, 2026, e75041 (Cover Article).
[373] W. Li, S. Guo*, H. Guo, Y. Xiao, M. Lin, L. Jia*, D. Li, L. Zhang, and H. Li*, "Moderate VOPO4 Modification Balances V5+/V4+ Redox Sites for Efficient n‑Butane Oxidation to Maleic Anhydride", ChemCatChem, 2026​, 18, e7098.
[372] S. Chen, J. Zhanga, R. Wang, J. Guo, J. Yang, Y. Song, L. Zhang, X. Huang, T. Gao*, Q. Wang*, H. Li*, and N. Zhao*, "Engineering Inverse CeO2/Cu Interfaces for Efficient Hydrogen Production From Methanol Steam Reforming", Chemical Engineering Journal, 2026​, 545, 179766.
[371] H. Du, J. Fan, M. Li*, L. Li, Y. Tang, H. Li, and G. Fu* "From H-cells to Membrane Electrode Assemblies: Electrocatalytic Hydrogenation Towards Industrialization", Coordination Chemistry Reviews, 2026​, 567, 218340.
[370] R. Sato*, P. I. C. Cooke, M. Caussé, H. B. Tran, S. H. Jang, D. Zhang, H. Li, S. Orimo, Y. Shibuta, and C. J. Pickard, "Competing Hydrogenation Pathways to Metastable CaH6 Revealed by Machine- Learning-Potential Molecular Dynamics", Physical Review B, 2026​, 114, 074102​.
[369] S.-H. Jang, D. Zhang*, X. Jia, H. B. Tran, L. Zhang, R. Sato, Y. Hashimoto, T. Sato, K. Konno, S. Orimo*, and H. Li*, "Digital Hydrogen Platform (DigHyd): A Rigorously Curated Database for Hydrogen Storage Materials Empowered by AI-Assisted Literature Mining", Applied Physics A, 2026​, In Press.
[368] C. Ma, D. Zhang, W. Gong, W. Du, R. Su, Y. Chen, K. Xu, H. Gu, L. Li*, P. Ma*, Z.-H. Li*, and H. Li*, "From Materials Database to Materials Bank: Assetizing Data for AI-Driven Materials Innovation", AI for Materials, 2026​, 2607004615​.
[367] Y. Wang, C. Sun, T. Wu, X. Xing, W. Xiong*, and H. Li*, "Anion-Cation Co-Doped Cu2(OH)2CO3 Enables High-Efficiency Electrocatalytic Nitrite Reduction to Ammonia", Chemical Engineering Science, 2026​, 337, 124689.
[366] F. Xie, Y. Wei, M. Liao, W. Hong, P. Ma, H. Li*, and W. Yang*, "Noble metal intercalation effects on the dehydrogenation of MgH2/γ-graphdiyne heterojunctions", Physical Chemistry Chemical Physics, 2026​, 28, 17380-17392.
[365] M. Xu, Y. Pan, J. Wang, S. Li, D. Zhai, H. Liu, H. Li*, W. Deng, L. Sun*, and L. Yang*, "Data-Driven Identification of Low-Dimensional Descriptors for the Rational Design of Stable and Active Single-Atom Catalysts for Nitrogen Oxidation",  Journal of Materials Chemistry A, 2026, 14, 30857–30865.
[364] Y. Wang, H. Liu, Y. Hashimoto, K. Iwase, H. Li*, and T. Tomai*, "Materials Process Informatics-Assisted Precise Particle Size Control of Metal-Organic Framework", Chemical Science, 2026, 17, 15034–15043.
[363] Q. Wang, H. Liu, S. H. Jang, D. Zhang, R. Sato, K. Kisu, Y. Hashimoto, E. J. Cheng, S. Orimo, and H. Li*, "Digital Battery Platform: Extending the Dynamic Database of Solid-State Electrolytes to a Diversified Electrolyte Database with Ion Migration Models", Nano Materials Science, 2026, In Press.
[362] J. Cai, T. Yao, P. Ma, W. Fu, S. Dong, D. Zhang, L. Zhang, Z. Gao, H. Li*, and W. Yang*, "Dynamic Kinetics of MgH2 in Solid-State Hydrogen Storage: From the “Dam-Break Effect” to Mechanistic Understanding, Data-Driven Design, and Application Strategies", Accounts of Chemical Research, 2026, 59, 2561–2574 (Invited Account; Cover Article).
[361] Z. Guo, C. Chen, Y. Wang, Y. Lu, T. Lu, D. Zhang, J. Xu*, and H. Li*, "Operando Surface Reconstruction Steers the Electrochemical CO2 Reduction Behaviors", Chemical Communications, 2026, 62, 15131–15144 (Invited Highlight Article).
[360] H. Liao, L. Huang*, Z. Wang, Z. Zeng, X. Jia, Q. Huang, J. Yan, M. Li, H. Zhang, Z. Chen*, and H. Li*, "Machine learning throughout the non-ferrous metal lifecycle: An overview and application advances", MetaResource, 2026, 3, 151-168 (Invited Review).
[359] S. Li, J. Li, X. Wang*, M. Li, Y. Tang, T. Lu, H. Li, and G. Fu*, "Localized hetero-ion modulation engineering over nickel-based catalyst for electrochemical urea oxidation", Chemical Science, 2026, 17, 14847–14872.
[358] C. Ma, Y. Wang, D. Zhang, W. Du, Q. Gao, R. Su, K. Xu, H. Gu, L. Li*, P. Ma*, and H. Li*, "Closed-Loop Discovery of Energy Materials Empowered by Artificial Intelligence Models", Digital Discovery, 2026, 5, 3151–3157 (Invited Perspective; Front Cover Article).
[357] S.-H. Jang*, D. Zhang, X. Jia, H. Tran, L. Zhang, R. Sato, Y. Hashimoto, Y. Ohashi, T. Sato, K. Konno, S. Orimo*, and H. Li*, "A unified descriptor framework for hydrogen storage capacity and equilibrium pressure in interstitial hydrides", Chemical Science, 2026, 17, 13396–13406.
[366] D. Chen, Z. Guo, J. Wang, J. Sun, M. Zheng*, L. Jin, C. Chen, Q. Zhou, H. Li, D. Lin, and J. Xu*, "Lattice-Engineered Dual-Electron-Drive Electrode for Selective Ammonia Production from Nitrate", Advanced Materials, 2026, e73699​.
[355] H. Yu, M. Ma, Z. Fu, H. Li, J. Yan, and A. Cao*, "Unlocking Activity of Abundant but Inert Cu Facets in Methanol Synthesis via Single-Atom Defects", ACS Catalysis, 2026, 16, 14462–14470.
[354] Z. Liu, H. Liu, K. Zhou, M. Liu, T. Xue, J. Zhang, Y. Song, J. Cui, H. Li*, H. Li*, and C. Li*, "Data- and Theory-Guided Design of V-Doped RuO2 for High- Performance Acidic Oxygen Evolution", Angewandte Chemie International Edition, 2026, 65, e8887957​.
[353] B. Liu, H. Luo, H. Wen, K. Li, Y. Wang, Y. Zhang, H. Li*, and K. Yan*, "Modulating Ni-O-V Bridges in NiV-Layered Double Hydroxides Microspheres for Robust Electrocatalytic Coupling of 1,5-Pentanediol Oxidation and Nitrate Reduction", Angewandte Chemie International Edition, 2026, 65, e5292155.​​
[352] T. Xue, Z. Liu, H. Liu, S. Li, Y. Song, Z. He, Y. Shen, K. Zhou, S. Yin, J. Zhang, J. Huang, Y. Shi, H. Li*, Z.-Y. Wu*, H. Li*, C. Li*, S.-H. Yu*, "Sonochemical Boron Incorporation Enhances Activity and Durability of Ruthenium Oxide for Acidic Water Oxidation", Nature Communications, 2026, 17, 7969​.
[351] D. Zhang*, Z. Bao, Y. Chu, Z. Guo, Xue Jia, Q. Jiang, H. Liu, T. Liu, T. Lu, Y. Lu, D. D. Shah, Y. Wang, Y. Wang, Y. Wang, S. Ye, S. Ying, Z. Yu, L. Zhang, S. Zhao, and H. Li*, "Digital Catalysis Platform as a Gateway to Big Data and AI Powered Innovations in Catalysis", Chem Catalysis, 2026, 6, 101775.
[350] Y. Song, H. Liu, T. Xue, X. Mao, Y. Shen, D. Zhang, J. Cui, H. Li*, H. Li*, and C. Li*, "Electrochemical Annealing Tailors PtCu Interlocked Networks toward the Sabatier Optimum for Stable Oxygen Reduction",  Advanced Functional Materials, 2026, e76095.
[349] Y. Wang, Y. Wang, and H. Li*, "Finding the Hidden Catalytic Knowledge from Literature Data", EES Catalysis, 2026, 4, 837-850 (Invited Perspective).
[348] J. Li, N. Peng, J. Ma, T. Lu*, H. Zhu*, G. Zhou*, Y. Zhang, Y. Gu, Y. Tang, and H. Li*, "Matching the Coupling of Valence Electrons in the Oxide Interface to Perturb the Magnetic Order Enhancing Oxygen Reduction in Zinc-Air Batteries", Angewandte Chemie International Edition, 2026, 65, e7852726​.​​
[347] R. Ren, Y. Wang*, B. Li, H. Fan*, and H. Li*, "p-Band Modulation of Sn Single-Atom Catalysts via Curvature Engineering for Effective CO2 Reduction to HCOOH", Journal of Physical Chemistry Letters, 2026, 17, 5583–5590.
[346] J. Xie, Y. Tang, S. Ye, W. Bao, T. Wang, Y. Zhao, S. Wang, J. Yu, X. Li*, H. Li*, and F. Yu*, "Activating Synergetic Adsorbate Evolution and Lattice Oxygen Mechanisms in NiFe-LDH via M–O–Si Bonding for Improved Oxygen Evolution Reaction", Chinese Journal of Catalysis, 2026, In Press.
[345] C. Fu, J. Tang, H. Li, X. Liu, F. Cheng, Y. Zhu, C. Hu, Y. Zhang, Z. Qiu, Y. Li, W. Huan, J. Li, B. Yu*, and H. Feng*, "Gradient vacancies coupling node repair boost piezo-photocatalysis in nitrogen-enriched carbon nitride", Advanced Functional Materials, 2026, e76029.
[344] Y. Zhu, Y. Wang, Y. Zhou, M. Chen, X. Wang, M. Li, Y. Wang, Y. Tang, H. Li, L. Wei, and G. Fu*, "Ordered Ba2EuIrO6 Double Perovskite with Active Ir-Obri-Eu Unit for Enhanced Electrocatalytic Oxygen Evolution in PEMWE",  Angewandte Chemie International Edition, 2026, 65, e8724105.​
[343] H. Xin*, J. R. Kitchin*, N. López*, N. M. Schweitzer*, M. Abolhasani, N. Artrith, L. Árnadóttir, K. Choudhary, R. Ding, A. I. Frenkel, J. A. Gauthier, B. R. Goldsmith, A. Barati Farimani, L. C. Grabow, G. T. K. K. Gunasooriya, G. Hu, T. R. Josephson, H. J. Kulik, R. Kumar, T. Laino, H. Li, X.-Y. Li, W. Li, S. Linic, C. Liu, C. Liu, F. Liu, M. Liu, P. Ma, A. J. Medford, S. Mukhopadhyay, P. Ou, C. Paolucci, J. Peng, C. Phillips, M. D. Porosoff, L. Qi, S. Sun, T. Szilvási, J. Voss, X. Wang, K. Winther, Q. Wu, D. Zhang, and Z Zhang, "Transparent Reporting for Agentic Catalysis Enabled by Artificial Intelligence (TRACE-AI): Community Guidelines", Chem Catalysis, 2026, 6, 101755.
[342] Q. Wang, X. Jia, T. Xu, J. Li, Y. Chen, H. Li*, and Y. Yan*, "Balancing Interfacial Reactivity and Ion Transport in SolidState Mg Alloy Anodes via Secondary-Phase Engineering", ACS Energy Letters, 2026, 11, 4621–4628.
[341] Y. Wang, Q. Wang, S.-H. Jang, E. J. Cheng, and H. Li*, "Discovering New Materials Knowledge from “Old Data”", Chemical Communications, 2026, 62, 9536-9549 (Invited Highlight Article).
[340] Z. Cheng, X. Huan, H. Liu, J. Du, P. Ma, H. Yin, D. Zhang*, H. Li*, and Y. Chen*, "Agentic Digital Platform Accelerating Molten Catalysts Design for Methane Pyrolysis", AI Agent, 2026, 2, 8 (Cover Article).
[339] J. Liu, H. Li*, H. Xu*, and D. Cheng*, "Dual-Sabatier Optima: How Reaction Mechanism Determines Activity Volcano Map of Dual-Atom Catalysts for Oxygen Reduction Reaction", Angewandte Chemie International Edition, 2026, 65, e8386838​.
[338] Z. Fu, A. Xu, C. Fang, S. Liu, H. Li, and A. Cao*, "Why is Methanol Formation Suppressed in CO2 Reduction over Copper Electrocatalysts?", Angewandte Chemie International Edition, 2026, 65, e8893584​.
[337] M. Li, P. Ma, L. Li, W. Yang*, and H. Li*, "HERO (Hessian-Engineered Relaxation Optimizer): Suppressing “Hessian pollution” for accelerated first-principles structural relaxation", CMC-Computers, Materials & Continua, 2026, 88, 1 (Cover Article).
[336] T. Liu*, X. Hou, W. Yospanya, S. Ye, Y. Matsuo, S. Ono, R. Oda, H. Li*, and H. Yabu*, "Janus Carbon Shells with Inner–Outer Functional Asymmetry Enables Local Proton Enrichment for Promoting CO2 Methanation", New Carbon Materials, 2026, 41, 612-624.​
[335] H. Li, Z. Fu, Y. Yuan, D. Zhang, Y. Chen, H. Li*, and A. Cao*, "Spin Effect Regulation as A Design Principle for M-N-C Catalysts for Oxygen Electrocatalysis", Chemical Science, 2026, 17, 7947-7957​ (Cover Article).​​​
[334] X. Shan, F. Cai, Y. Tu, D. Zhang, Y. Pan, L. Chen, J. Liang, H. Gao, J. Xu, H. Li*, J. Li, E. Wang*. and M. Zhou*, "Unveiling the correlation between high-entropy alloy element systems and electrocatalytic activity", National Science Review, 2026, 13, nwag161​.
[333] M. Ma, H. Li, A. Cao*, and J. Yan, "Revealing Zn and Ga as effective promoters for Cu-catalyzed CO2 hydrogenation to methanol", Journal of Energy Chemistry, 2026, 118, 60-68.
[332] H. Shao, N. Kumar, W.-H. Lai, H. Li, X. Jia, H.-K. Liu, and Y. Wang*, "Data-Driven Paradigms for Advancing Alkali-Metal-Ion Battery Technologies", Energy Storage Materials, 2026, 105044.
[331] C. Zhao* and H. Li*, "AI Agents: Opportunity, Hype, and the Way Through", AI Agent, 2026, 2, 3.
[330] X. Jia, D. Zhang, Y. Lu, Q. Wang, and H. Li*, "StableOx-Cat Agent: An AI Agent for Exploring Stable Metal Oxide Electrocatalysts", AI Agent, 2026, 2, 1.
[329] D. Zhang, X. Jia, Y. Wang, H. Liu, Q. Wang, S. H. Jang, D. Shah, S. Ye, H. B. Tran, and H. Li*, "Digital Materials Ecosystem: From Databases to AI Agents for Autonomous Discovery", Chemical Science, 2026, 17, 5782-5804​ (Invited Perspective; Front Cover Article).
[328] J. Chen, Z. Guo, J. Xie, L. Tang, S. Li, Y. Bu, C. Peng, M. Zhao, L. Zhang, J. Zhou, H. Liu*, H. Li*, and M. Li*, "Ligand-Intercalated MOFs Enable Reaction-Pathway Engineering in Biomass Electrooxidation via Steric and π-Electronic Microenvironment Control", Angewandte Chemie International Edition, 2026, 65, e4762494​.
[327] Z. Gao, X. Yang, Z. Zhuang, Y. Zhang, J. Cai, Y. Li, W. Fu, H. Li*, and W. Yang*, "Catalytic Strategies and Mechanisms for Enhancing MgH₂ Solid-State Hydrogen Storage", Chem Catalysis, 2026, 6, 101692​ (Invited Perspective).
[326] Y. Deng, Z. Bao, Y. Huang, M. Cui, Y. Chen, H. Li*, and L. Wei*, "Recent Development in Designing Electrocatalysts for Efficient and Selective Ammonia Oxidation Reaction", Advanced Energy and Sustainability Research, 2026, 7, e202600002 (Invited Review).
[325] D. Zhang, Y. Chen*, C. Liu, Y. Liu, H. Xin, J. Peng*, P. Ou*, and H. Li*, "Accelerating Catalyst Materials Discovery with Large Artificial Intelligence Models", Angewandte Chemie International Edition, 2026, 65, e26150​ (Invited Review; Cover Article).
[324] X. Wang, Z. Li, D. Zhang, H. Li*, H. Xu* and D. Cheng*, "Catalysis AI Agent Guides Discovering the Universal Design Principle of Cu-based Single-atom Alloy Catalysts for CO2 Electroreduction", Angewandte Chemie International Edition, 2026, 65, e24612 (Cover Article)​.
[323] H. Liu, T. Shen, X. Zhu, M. Yang*, Y. Yao, J. Cheng, Y. Zhao, H. Li*, S. Li*, L. Gu, and H. Xia*, "Interface-Mediated Jahn-Teller Effect in a Structure-Reinforced LiMnO2 Cathode", Journal of the American Chemical Society, 2026, 148, 7388–7400.
[322] C. Liu, D. Zhang, J. Chen, F. She, F. Liu, Z. Yu, Z. Zhi, M. S. Levine, J. L. Sessler, Y. Chen, H. Li*, and L. Wei*, "Coordination-Dependent Oxygen Reduction Reaction Activity of Single Atom Co-Nx-C Electro-catalysts", Journal of the American Chemical Society, 2026, 148, 6569–6582.
[321] L. Su, F. Zeng, J. Wang, Q. Qasim, X. Liu, J. Li, H. Li*, and W. Cen*, "Boosting ammonia decomposition for hydrogen production over Co/CeO2 catalysts via Sr doping", Catalysis Science & Technology, 2026, 16, 2394-2404​.​​​​
[320] T. Liu*, X. Hou, D. Zhang, Y.Hirai, K. Ishibashi, Y. Matsuo, S. Ono, H. Li*, and H. Yabu*, "Strategically Advancing Semiconducting Phthalocyanines as High-Performance Electrocatalysts for Electrochemical CO2 Reduction", ACS Applied Electronic Materials, 2026, 8, 2187–2197 (Invited Spotlight Review; Cover Article).
[319] J Yang, T. Gao, J. Yang, F. Xiao, S. Liu, N. Zhao* , D. Cao*, H. Li*, "Enhancement of Methanol Yield in CO2 Hydrogenation by Promoting CO2 Activation and Unlocking the RWGS + CO-Hydrogenation Pathway over Cu-La/ZrOX Catalysts", ACS Catalysis, 2026, 16, 4773–4791.
[318] Y. Zhuang, X. Yang, C. Zhang, X. Jia, D. Zhang, M. Li, T. Yao, J. Peng, Z. Gao, W. Yang*, and H. Li*, "Materials Databases: Foundations of Modern Digital Materials", Precision Chemistry, 2026, In Press (Invited Perspective).
[317] Z. Bao, H. Liu, Y. Zhang, Z. Wang, H. Li*, and H. Hu*, "Y-Induced Oxygen Vacancy Engineering and Local Electronic Reconstruction for Enhanced Ammonia Decomposition over Ni1Ce1-xYxOα", Journal of Catalysis, 2026, 455, 116718​.​
[316] H. Li*, "AI-Driven Multi-Agent Collaborations for Accelerating Catalyst Design", National Science Review, 2026, 13, nwag067​ (Invited).​
[315] D. Zhang*, X. Jia, T. B. Hung, S. H. Jang, L. Zhang, R. Sato, Y. Hashimoto, T. Sato, K. Konno, S. Orimo*, and H. Li*, " "DIVE" into Hydrogen Storage Materials Discovery with AI Agents", Chemical Science, 2026, 17, 3031-3042 (Cover Article).
[314] H. Du, X. Wang, M. Li*, R. Lv, C. Wang, W. Xue, L. Li, D. Sun, Y. Tang, H. Li*, and G. Fu*, "Long-Term, Ampere-Level Electrosynthesis of Ethylamine via Eu-Mediated Acetonitrile Adsorption Configuration Switching", Advanced Materials, 2026, 38, e21105​.
[313] T. Lu, J. Li, C. Wang, H. Liu, S. Ye, X. Jia, L. Zhang, D. Zhang, D. Sun, Y. Gu*, Q. Wang, B. Da, L. Wei, Y. Zhang*, H. Li*, and Y. Tang*, "Stepwise Acceleration of Water Dissociation and Hydrogen Spillover for Enhanced Overall Alkaline Hydrogen Evolution", ACS Catalysis, 2026, 16, 2827–2839.​
[312] H. B. Tran*, T. Sato, R. Sato, H. Saitoh, S. Orimo*, and H. Li*, "Tuning Stability of AB3-Type Alloys by Suppressing Magnetism", Chemistry of Materials, 2026, 38, 497–507.
[311] C. Sun, T. Wu*, X. Xing, L. Ding*,W. Xiong*, and H. Li*, "The Influence of Anion Effects on the Morphology of Copper-Based Hydroxides and Their Electrocatalytic Performance in Reduction of Nitrite to Ammonia", Industrial & Engineering Chemistry Research, 2026, 65, 4361–4370.​
[310] Y. Chu, Y. Li, Y. Lyu, D. Zhang, H. Li*, W. Yang*, J. Li, and L. Zhang*, "Artificial Intelligence‐Driven Discovery and Design of Solid-State Hydrogen Storage Materials", Green Energy & Environment, 2026, 11, 940-967​ (Invited Review).​​
[309] S. Tu , J. Li , T. Wu* , X. Xing, W. Xiong*, and H. Li*, "Recent Advances in the Application of Transition Metal-Based Catalysts in Electrocatalytic Ammonia Synthesis and C-N Bond Formation", Journal of Materials Chemistry A, 2026, 14, 1383-1421.
[308] H. Li*, "Making Reactivity General for Machine-Learning Potentials", Chem Catalysis, 2026, 6, 101572 (Invited).
[307] T. Yang, H. Liu, H. Liu, W. Zhao, J. Ge, W. Wang, S. Yang, M. Tang, K. Wei, K. Wang, Z. Qi, X. Wang*, H. Li*, and J. Ge*, "Non-Directly Bonded Single-Atom Pairs Towards H2/CO Electrooxidation", Science Bulletin, 2026, 71, 399-406.
[306] H. Xin*, J. R. Kitchin*, N. López*, N. M. Schweitzer*, N. Artrith, F. Che, L. C. Grabow, G. Gunasooriya, H. J. Kulik, T. Laino, H. Li, S. Linic, A. Medford, R. Meyer, J. Peng, C. Phillips, J. Qian, L. Qi, W. Shaw, Z. W. Ulissi, S. Wang, and X. Wang, "Roadmap for Transforming Heterogeneous Catalysis with Artificial Intelligence", Nature Catalysis, 2026, 9, 102–111​.
[305] Z. Liu, Y. Liu, Y. Zhang, Y. Deng, Z. Zheng, R. Knibbe, T. Gao, M. Li, Z. Wang, B. Zhang, X. Jia, D. Zhang, H. Liu, X. Shao, Z. Gao, L Wei*, H. Li*, and W. Yang*, "Universal Catalyst Design Framework for Electrochemical Hydrogen Peroxide Synthesis Facilitated by Local Atomic Environment Descriptors", Angewandte Chemie International Edition, 2026, 65, e18027​ (Cover Article).

2025
[304] S. Wang, H. Liu, Y. Lei, D. Li, Y. Fan, L. Hong, X. Guo, M. Wang, Z. Huang, Y. Cheng, X. Yang, J. Zhang, H. Li*, and G. Wang*, "Covalent Bridges Enabling Layered C60 as an Exceptionally Stable Anode in Lithium-Ion Batteries", Journal of the American Chemical Society, 2025, 147, 47663–47674.
[303] H. Liu*, T. B. Hung, Y. Wang, D. Zhang, Y. Lu, and H. Li*, "2D Topological Electrocatalysts with Spin–Orbit Coupling: Interplay Between The “Electrochemical” and “Topological” Surface States", Journal of Physical Chemistry Letters, 2025, 16, 12892–12899.
[302] Y. Liu, X. Wang, Z. Mao, J. Zhang, M. Li, D. Sun, Y. Tang, H. Li*, and G. Fu*, "Atomic Eu Substitution in Cu2O Tailors C1 and C2+ Product Selectivity by Frustrated Deep Hydrogenation in Electrochemical CO2 Reduction", Journal of the American Chemical Society, 2025, 147, 45808–45821.
[301] J. Li, Y. Wang, T. Wu, X. Xing, L. Li, W. Xiong*, and H. Li*, "Selective Electrocatalytic Reduction of Nitrate for the Synthesis of Hydroxylamine with Cu-ZnO/N-C Catalyst", Chemical Engineering Science, 2025, 323, 123204.
[300] Z. Qiu, Z. Zhuang, X. Jia, H. Li, C. Chen, and B. Yu*, "Machine Learning-Driven Advances in Environmental Pollutant Management", Journal of Environmental Chemical Engineering, 2025, 13, 120441.
[299] S.-H. Jang*, D. Zhang, H. B. Tran, X. Jia, K. Konno, R. Sato, S. Orimo*, and H. Li*, "Physically Interpretable Descriptors Drive the Materials Design of Metal Hydrides for Hydrogen Storage", Chemical Science, 2025, 16, 23111-23120.
[298] Y.-Z. Yu, Q.-L. Jiang, Y. Cheng, S. Li, T. Li, K.-Z. Xue, Y. Xu, S. Cheng, H. J. Sun, T. Wang, J. Xu,* X. Su, Y. Chen, B. Da, H. Li*, and Z.-Y. Wu*, "Atomically Ordered RuGa Intermetallic Electrocatalyst Enables High-Efficiency Nitrate-to-Ammonia Conversion", Advanced Functional Materials, 2025, e24120​​.
[297] Y. Zhou, Z. Miao*, H. Li*, K. Meng, B. Chen, M. Chen, H. Luo, Y. Guan, Y. Duan, Q. Ding, D. Wu, J. Li, and X. Tian*, "Synergistic Multi–Physics Catalysis Enabled by Lotus–Root–Inspired Flow Fields in Proton Exchange Membrane Fuel Cells", Journal of Materials Chemistry A, 2025, 13, 40821-40830.
[296] K. Ma, L. Yang, X. Yang, C. Zhang, D. Zhang, L. Zhang, L. Wei, C. Ye*, H. Li*, and W. Yang*, "Theory-Guided Design of Non-Precious Single-Atom Catalyst for Electrocatalytic Chlorine Evolution", Advanced Functional Materials, 2025, 36, e25210.
[295] S. Zhao, Y. Wang, H. Liu, X. Jia, Y. Zhang, L. Zhang, B. Da, Q. Wang, H. Zheng*, H. Li*, and W. Li*, "Design of Metal-Supported MgO Catalysts for Electrochemical CO2 Reduction to Formic Acid via the Mott–Schottky Effect", Journal of Catalysis, 2025, 453, 116502​.
[294] Y. Wang, B. Liu, Y. Duan, B. Da, Z. Hu, H. Wen, W. Bu, H. Luo, S. Zhang, H. F. Garces, C. Wang, T. Mu, H. Li*, and K. Yan*, "Simultaneous Electrocatalytic Oxidation and Hydrogenation of Biomass-Derived Aldehydes on Single-Atom Ru Catalysts", Advanced Energy Materials, 2025, 15, e04502​.
[293] D. Zhang, X. Jia, H. Liu, Y. Wang, S. Ye, Q. Jiang, Y. Wang, Z. Guo, L. Zhang, L. Wei, W. Yang, H. Liu, S. Zhao, H. Xu, D. Cheng, Y. Hashimoto, T. Tomai, and H. Li*, "Cloud Synthesis: A Global Closed-Loop Feedback Powered by Autonomous AI-Driven Catalyst Design Agent", AI Agent, 2025, 1, 2.
[292] J. Ge, T. Wang, X.-L. Zhang, H. Sun, R. Wang, P.-C. Yu, X. Sun, S.-P. Sun, H. Liu, Y. Liu, C.-L. Zhang, B. Da, Y.-R. Zheng,* M.-R. Gao,* and H. Li*, "Probing the Reactivity of In-Situ Formed Oxygen Vacancies of Non-Noble Lead Oxides for Anodic Propylene Oxidation", Catalysis Science & Technology, 2025, 15, 7228-7235.
[291] S. Ye, Y. Wang, H. Liu, D. Zhang, X. Jia, L. Zhang, Y. Zhang, A. Kumatani, H. Shiku*, and H. Li*, "Decoding pH-Dependent Electrocatalysis through Electric Field Models and Microkinetic Volcanoes", Journal of Materials Chemistry A, 2025, 13, 37821-37832​ (Invited Perspective; Front Cover Article)
[290] T. Liu*, X. Hou, D. Zhang, Y. Hirai, K. Ito, K. Ishibashi, Y. Matsuo, J. Yoshida, S. Ono, H. Li*, and H. Yabu*, "Ampere-Level Electrosynthesis of CO via Well-Defined Pyridinic-N Incorporated Cobalt Phthalocyanine", Small, 2025, e07824​.
[289] X. Hu, Y. Zeng*, H. Liu*, B. D, H. Li, B. Hong, X. Peng, and X. Wang, "Designing Interfacial Edge Microenvironments of Cobalt Phosphide Quantum Dots/Graphitic Carbon Nitride to Modulate Electron Delocalization for Ultrafast Photocatalytic Hydrogen Evolution", Chemical Engineering Journal, 2025, 523, 168790​.
[288] Z. Guo, L. Huang*, J. Yan, H. Zhang*, X. Jia*, M. Li, and H. Li*, "Artificial Intelligence Technology in Environmental Research and Health: Development and Prospects", Environmental International, 2025, 23, 109788.
[287] M.-R. Qu, H. Liu, S.-H. Feng, X.-Z. Su, J. Xu, H.-L. Duan, R.-Q. Liu, Y.-Y. Qin, W.-S. Yan, S. Zhu*, R. Wu*, H. Li*, and S.-H. Yu*, "Temperature Dependent Mechanism Evolution Effect Enables Stabilized RhRu3Ox for Water Oxidation in Proton Exchange Membrane Electrolyzer", Nature Communications, 2025, 16, 9261​.
[286] Y. Wang, B. Jia*, W. Qin, Y. Wang, S. Liu, Y. Qin, Y. Zhao, L. Liu, D. Zhang, H. Liu, H. Zhong, J. Liu, J. Tu, Y. Liu, H. Wu, D. Zhang, J. Fan, X. Qu, H. Li*, and M. Qin*, "High-Density W Single Atoms in Two-Dimensional Spinel Break the Structural Integrity for Enhanced Oxygen Evolution Catalysis", Journal of the American Chemical Society, 2025, 147, 32249–32262.
[285] J. Guo, S. Tu, L. Li, X. Xing, W. Xiong*, and H. Li*, "Selective Epitaxial Growth of MOF-on-MOF-derived Core-shell Fe2O3/CoFe2O4 Nanocomposites for Efficient Electrochemical Detection of Multiple Heavy Metal Ions", Industrial & Engineering Chemistry Research, 2025, 64, 19075–19089.
[284] B. Liu, Y. Wang, H. Wen, Y. Wang, H. Liu, B. Da, K. Li, H. Luo, H. Li*, and K. Yan*, "Modulating Surface-Active Hydrogen for Facilitating Nitrate-to-Ammonia Electroreduction on Layered Double Hydroxides Nanosheets", Advanced Functional Materials, 2025, e19238.
[283] T. Liu*, D. Zhang, Y. Chu, K. Ohashi, Y. Hirai, K. Ito, K. Ishibashi, Y. Matsuo, J. Yoshida, S. Ono, K. Kamiya, H. Li*, and H. Yabu*, "Unveiling Multilayer Cobalt Phthalocyanine/Carbon Core-Shell Structures as Efficient Catalytic Units for CO2-to-CO Electroreduction", Applied Catalysis B: Environment and Energy, 2025, 381, 125852​.
[282] H. Li*, "AI Agent-Defining the Next Era of Intelligent Agents", AI Agent, 2025, 1, 1​.
[281] J. Zhang, X. Jia*, H. Li, F. Xiao, Q. Wang*, and N. Zhao*, "Application of An Explainable Machine Learning to CO2 Methanation for Optimal Design Nickel-Based Catalysts", ACS Sustainable Chemistry & Engineering, 2025, 13, 14278–14289.
[280] C. Li, Z. Guo, X. Mao, Y. Shen, S. Yang, Y. Jiang, P. Tang, H. Li*, H. Li*, C. Li*, "Hydrophobically Modified Cu2O Nanocube for Selective CO2 Electroreduction to C2+ Products", AIChE Journal, 2025, 71, e70049​​​.
[279] H. B Tran*, H. Li*, M. Goto, K. Sato, and Y. Shimakawa, "Insights Into Giant Magnetocaloric Effect in BiCu3Cr4O12 with Charge-Spin-Lattice Coupling", Journal of Materials Chemistry A, 2025, 13, 34286-34296​.
[278] S.-W. Ying, Y. Wang, P. Du, Q. Wang*, C. Yue, D. Zhang, Z.-C. Chen, J.-W. Zheng*, S.-Y. Xie*, and H. Li*, "C60 Fullerene as the Active Site for CO2 Electroreduction", Angewandte Chemie International Edition, 2025, 64, e202511924 (Editor's Choice; Cover Article)​.
[277] M. Chen, C. Wu, Z. Miao*, H. Li, H. Zhang, Q. Liu, J. He, Y. Zhou, D. Wu*, J. Li, R. Li, and X. Tian*, "Reinforcing the Chemical Bonding in Pt3Ni Catalysts via Metallic Interface-Directed Activation for Durable Fuel Cells", Advanced Functional Materials, 2025, e12164.
[276] Q. Jiang, M. Gu, S. Pei, T. Wang, F. Liu, X. Yang, D. Zhang, Z. Wu, Y. Wang*, L. Wei*, and H. Li*, "The Key Steps and Distinct Performance Trends of Pyrrolic vs. Pyridinic M-N-C Catalysts in Electrocatalytic Nitrate Reduction", Journal of the American Chemical Society, 2025, 147, 26029–26039.
[275] D. Li , P. Sun, D. Zhang, H. Li*, H. Xu*, and D. Cao*, "Unraveling the Potential-Dependent Selectivity of Propylene Electrooxidation: The Role of Electrochemistry-Induced Reconstruction", Journal of the American Chemical Society, 2025, 147, 24900–24912​.
[274] X. Jia, Z. Zhou, F. Liu, T. Wang, Y. Wang, D. Zhang, H. Liu, Y. Wang, S. Ye, K. Amezawa*, L. Wei*, and H. Li*, "Closed-Loop Framework for Discovering Stable and Low-Cost Bifunctional Metal Oxide Catalysts for Efficient Electrocatalytic Water Splitting in Acid", Journal of the American Chemical Society, 2025, 147, 22642–22654 (Cover Article; 2025 World's Top Ten Progress in AI for Materials).
[273] X. Wang, M. Li, Y. Tang, H. Li*, and G. Fu*, "Rare Earths Evoked Gradient Orbital Coupling in Electrocatalysis: Recent Advances and Future Perspectives", Progress in Materials Science, 2025, 155, 101539​.
[272] J. Chen, S. Ye, F. She, X. Yang, F. Liu, Z. Yu, Z. Zheng, M. Hong, Q. Wang, Y. Chen, H. Li*, and L. Wei*, "Furfural Electrovalorisation to Hydrofuroin with Near-Unity Faradaic Efficiency on a Single-Atom Zinc Catalyst", EES Catalysis, 2025, 3, 1062-1074.
[271] D. Zhang and H. Li*, "The Hidden Engine of AI in Electrocatalysis: Databases and Knowledge Graphs at Work", Molecular Chemistry & Engineering, 2025, 1, 100003 (Invited Editorial; Cover Article).
[270] H. Li*, "Preview: Polymer Solubility Dictates the Fate of Polymer Chains", Newton, 2025, 100191 (Invited Preview).
[269] Y. Wang, Z. Wu, Y. Jiang, D. Zhang, Q. Wang*, C. Wang, H. Li*, X. Jia, J. Fan*, and H. Li*, "Bridging Theory and Experiment: Machine Learning Potential-Driven Insights into pH-Dependent CO2 Reduction on Sn-Based Catalysts", Advanced Functional Materials, 2025, e06314​ (Cover Article).
[268] J. Li, Y. Wang, X. Xing, Y. Wang, W. Xiong*, and H. Li*, "Advancing Electrochemical Nitrate Reduction: Overcoming Rate-Limiting Bottlenecks with Copper/Cobalt Catalysts", Advanced Functional Materials, 2025, 35, e13717.
[267] F. Liu, L. Lai, Z. Guo, F. She, J. Prabowo, H. Li*, L. Wei*, and Y Chen*, "Dynamic Evolution of Self-Renewal Fe-N-C Catalysts for Acidic Oxygen Reduction Reaction", EES Catalysis, 2025, 3, 1358-1368.
[266] Y. Hashimoto*, X. Jia, H. Li, and T. Tomai, "A Materials Map Integrating Experimental and Computational Data via Graph-Based Machine Learning for Enhanced Materials Discovery", APL Machine Learning, 2025, 3, 036104​.
[265]  C. Li, Z. Guo, J. Cui, T. Zhang, Z. Liu, X. Mao, Y. Shen, S. Yang, Y. Jiang, P. Tang, H. Li*, H. Li*, and C. Li*, "Chlorine-Dopant Dynamically Stabilizes Cu0/Cu+ Active Sites for Selective CO2 Electroreduction to Multicarbon Products", AIChE Journal, 2025, 71, e18934​​.
[264] Y. Chen*, X. Huang, Y. He, Q. Liu, J. Du, W. Yang, W. Wang, D. Zhang, X. Jia, H. Wang, Y. Tang*, Q. Yu, S. K. Kim*, and H. Li*, "Data-Driven Strategies for Designing Multicomponent Molten Catalysts to Accelerate Industrialization of Methane Pyrolysis", ACS Catalysis, 2025, 15, 11003–11012​.
[263] X. Mao, Z. Guo, S. Yang, Y. Shen, L. Wei, C. Li, H. Li*, H. Li*, and C. Li*, "Phosphorus-Mediated Oxygen Vacancy Engineering in Cu2O for Highly Selective CO2 Electroreduction to Multi-carbon Products", ACS Nano, 2025, 19, 23, 21669–21678​.
[262] X. Yang, J. Prabowo, J. Chen, F. She, L. Lai, F. Liu, Z. Hua, Y. Wang, J. Fang, K. Goh, D. Zhang*, H. Li*, L. Wei*, and  Y. Chen*, "Sonicated Carbon Nanotube Catalysts for Efficient Point-of-Use Water Treatment", Advanced Materials, 2025, 2504618.
[261] R. Sato*, L. J. Conway, D. Zhang, C. J. Pickard, K. Akagi, K. Sau, H. Li, and S. Orimo*, "Surface Melting–Driven Hydrogen Absorption for High-Pressure Polyhydride Synthesis", Proceedings of the National Academy of Sciences (PNAS), 2025, 122, e2413480122.​
[260] Q. Wang, F. Yang, Y. Wang, D. Zhang, R. Sato, L. Zhang, E. J. Cheng, Y. Yan, Y. Chen, K. Kisu, S. Orimo, and H. Li*, "Unraveling the Complexity of Divalent Hydride Electrolytes in Solid-State Batteries via a Data-Driven Framework with Large Language Model", Angewandte Chemie International Edition, 2025, 64, e202506573 (Front Cover).
[259] X. You, Z. Guo, Q. Jiang, J. Xia, S. Wang, X. Yang, Z. Zhuang*, Y. Li, H. Xiang, H. Li*, and B. Yu*, "Magnetic Field-Induced Spin Transition in Single-Atom Catalysts for Nitrate Electrolysis to Ammonia", Nano Letters, 2025, 25, 8704–8712.
[258] B. Liu, H. Wen, B Da, X. Liang, K. Li, Z. Xu, X. Zhang, Y. Zhang, Y. Wang, H. Li*, and K. Yan*, "Effective Electrocatalytic Xylose Oxidation Coupling Hydrogen Production on Hierarchical Microcolumn NiMoO4 Array", Applied Catalysis B-Environment and Energy, 2025, 375, 125443.
[257] X. Jia*, T. Wang, D. Zhang, X. Wang, H. Liu, L. Zhang*, and H. Li*, "Advancing Electrocatalyst Discovery through the Lens of Data Science: State of the Art and Perspectives", Journal of Catalysis, 2025, 447, 116162 (Invited Review).
[256] Y. Wang, Y. Qin, S. Liu, Y. Zhao, L. Liu, D. Zhang, S. Zhao, J. Liu, J. Wang, Y. Liu, H. Wu, B. Jia*, X. Qu, H. Li*, and M. Qin*, "Mesoporous Single Crystals as Robust and Efficient Acidic Oxygen Evolution Catalyst", Journal of the American Chemical Society, 2025​, 147, 13345–13355.
[255] Y. Chu, Y. Wang, D. Zhang, X. Song*, C. Yu*, and H. Li*, "Data-Driven Discovery of Single-Atom Catalysts for CO2 Reduction Considering the pH-Dependency at the Reversible Hydrogen Electrode Scale", Journal of Chemical Physics, 2025, 162, 174703 (Editor's Pick & Invited Article).
[254] T. B. Hung* and H. Li, "Realistic Finite Temperature Simulations for Magnetic and Transport Properties of Ferromagnets", 2025, Journal of Materials Chemistry C, 13, 11393-11401​.​
[253] Y. Wang, J Li, X. Xing, Y. Lv, W. Xiong*, R. Lyu*, and H. Li*, "Challenges and Breakthroughs in Single-Atom Catalysts for Electrocatalytic Nitrate Reduction to Ammonia", ACS Sustainable Chemistry & Engineering, 2025, 13, 6875–6899 (Invited Perspective).
[252] C. Sun, H. Yin, X. Xing, Y. Lv, W. Xiong*, and H. Li*, "Effects of Different Alcohol Solvents on the Micromorphology of MnMoO4 and Their Electrocatalytic Performance in Ammonia Synthesis", Industrial & Engineering Chemistry Research, 2025, 64, 8759–8767.
[251] S. Ye, F. Liu, F. She, J. Chen, D. Zhang, A. Kumatani, H. Shiku*, L. Wei*, and H. Li*, "Hydrogen Binding Energy Is Insufficient for Describing Hydrogen Evolution on Single-Atom Catalysts", Angewandte Chemie International Edition, 2025, 64, e202425402 (Cover Article).
[250] T. Li, D. Zhang, Y. Zhang, D. Yang, R. Li, F. Yu, K. Q. Zhong, X. Su, T. Song, L. Jiao, H. L. Jiang, G. P. Sheng, J. Xu*, H. Li*, and Z. Y. Wu*, "A pH-dependent Microkinetic Modeling Guided Synthesis of Porous Dual-Atom Catalysts for Efficient Oxygen Reduction in Zn-Air Batteries", Energy & Environmental Science, 2025, 18, 4949-4961.
[249] T. Liu*, D. Zhang, Y. Hirai, K. Ito, K. Ishibashi, N. Todoroki, Y. Matsuo, J. Yoshida, S. Ono, H. Li*, and H. Yabu*, "Surface Charge Transfer Enhanced Cobalt-Phthalocyanine Crystals for Efficient CO2-to-CO Electroreduction with Large Current Density Exceeding 1000 mA cm−2", Advanced Science, 2025, 12, 2570184 (Cover Article).
[248] R. Wu, H. Liu, J. Xu, M-R. Qu, Y-Y. Qin, X-S. Zheng, J-F. Zhu, H. Li*, X-Z. Su*, and S-H. Yu*, “Surface Reconstruction Activates Non-Noble Metal Cathode for Commercial Proton Exchange Membrane Electrolyser”, Advanced Energy Materials, 2025, 2405846​.
[247] D. Zhang, F. She, J. Chen, L. Wei*, and H. Li*, “Why Do Weak-Binding M-N-C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?”, Journal of the American Chemical Society, 2025, 147, 6076–6086 (ESI Highly Cited).
[246] A. Zhu, L. Qiao, K. Liu, G. Gan, C. Luan, D. Lin, Y. Zhou, S. Bu, T. Zhang, K. Liu, T. Song, H. Liu*, H. Li*, G. Hong*, and W. Zhang*, "Rational Design of Precatalysts and Controlled Evolution of Catalyst-Electrolyte Interface for Efficient Hydrogen Production", Nature Communications, 2025, 16, 1880​.
[245] K.-Q. Zhong, F.-Y. Yu, D. Zhang, Z.-H. Li*, D.-H. Xie, T.-T. Li, Y. Zhang, L. Yuan, H. Li*, Z.-Y. Wu*, and G.-P. Sheng*, "Data-Driven Accelerated Discovery Coupled with Precise Synthesis of Single-Atom Catalysts for Robust and Efficient Water Purification", Angewandte Chemie International Edition, 2025, 64, e202500004 (Front Cover Article).
[244] X. Jiang, Z. Guo, J. Xu*, Z. Pan, C. Miao, Y. Chen, H. Li, H. Oji, Y. Cui, G. Henkelman, X. Xu, L. Zhu, and D. Lin*, "Sulfur Bridge Geometry Boosts Selective FeIV═O Generation for Efficient Fenton-like Reactions", Advanced Science, 2025, 25, 2500313.
[243] Z. Liu, H. Liu, K. Zhou, M. Liu, T. Xue, Y. Shen, H. Li*, H. Li*, and C. Li*, "Modulating Ru-O bond Covalency via Ga-Doping for Enhanced Oxygen Evolution Reaction in Acid", Science China Chemistry, 2025, 68, 5606–5614.
[242] Z. Guo, T. Wang, H. Liu, X. Jia, D. Zhang, L. Wei, J. Xu*, and H. Li*, "Electrochemical CO2 Reduction on SnO: Insights into C1 Product Dynamic Distribution and Reaction Mechanisms", ACS Catalysis, 2025, 15, 3173–3183.
[241] K. Zhou, H. Liu, Z. Liu, X. Li, N. Wang, M. Wang, T. Xue, Y. Shen, H. Li*, H. Li*, and C. Li*, "W-Mediated Electron Accumulation in Ru-O-W Motifs Enables Ultra-Stable Oxygen Evolution Reaction in Acid", Angewandte Chemie International Edition, 2025, 64, e202422707​.
[240] M. Huang, R. Shi, H. Liu, W. Ding, J. Fan, B. Zhou, B. Da, Z. Gao*, H. Li*, W. Yang*, "Computational Single-Atom Catalyst Database Empowers the Machine Learning Assisted Design of High-Performance Catalysts", Journal of Physical Chemistry C, 2025, 129, 5043–5053.​
[239] Y. Wang, Y. Liu, S. Liu, Y. Qin, J. Liu, X. Jia, Q. Jiang, X. Wang, Y. Zhao, L. Liu, H. Liu, H. Zhao1, Y. Jiang, D. Liang, H. Wu, B. Jia*, X. Qu, H. Li*, and M. Qin*, "Gd‐Induced Oxygen Vacancy Creation Activates Lattice Oxygen Oxidation for Water Electrolysis", Advanced Functional Materials, 2025, 2500118.​
[238] S. Yin, Y. Song, H. Liu, J. Cui, Z. Liu, Y. Li, T. Xue, W. Tang, D Zhang, H. Li*, H. Li*, and C. Li*, "Well-defined PtCo@Pt Core-shell Nanodendrite Electrocatalyst for Highly Durable Oxygen Reduction Reaction", Small, 2025, 21, 2410080.
[237] F. Nekouei*, C. J. Pollock, T. Wang, Z. Zheng, Y. Zhang, Z. Fusco, H. Jin, T. R. Ramireddy, A. A. Wibowo, T. Lu, J. Langley, E. H. Abdelkader, N. Cox, Z. Yin, H. Nguyen, A. Glushenkov, S. Karuturi, Z. Liu, L. Wei, H. Li*, and Y. Liu, "Exceptionally Low-Coordinated Bismuth-Oxygen Vacancy Defect Clusters for Generating Black In2O3 Photocatalysts with Superb CO2 Reduction Performance", ACS Catalysis, 2025, 15, 1431–1443.
[236] L. Lai, S. Ye, F. Liu, F. She, J. Prabowo, J. Chen, Y. Deng, H. Li*, L. Wei*, and Y. Chen*, "Carbon Catalysts Derived From ZIF-8: Joule Heating vs. Furnace Heating", Carbon, 2025, 234, 119982​.
[235] J Hu, X. Wang, Y. Zhou,a M. Liu, C. Wang, M. Li, H. Liu, H. Li, Y. Tang*, and G. Fu*, "Asymmetric Rh–O–Co Bridge Sites Enable Superior Bifunctional Catalysis for Hydrazine-Assisted Hydrogen Production", Chemical Science, 2025, 16, 1837-1848.​
[234] M. Muzakir, K. Manickavasakam, E. J. Cheng*, F. Yang, Z. Wang, H. Li, X. Zhang, J. Qin*, "Inorganic Solid Electrolytes for All-Solid-State Lithium/Sodium-Ion Batteries: Recent Developments and Applications", Journal of Materials Chemistry A, 2025, 13, 73-135.
[233] B. Wang, X. Wu, S. Jia, J. Tang, H. Wu, X. Wang, S. Gao, H. Li, H. Lu, G. Fu, X. Meng, and S. Tang*, "Ultrahigh Specific Surface Area Mesoporous Perovskite Oxide Nanosheets with Rare-Earth-Enhanced Lattice Oxygen Participation for Superior Water Oxidation", Journal of Materials Science & Technology, 2025, 227, 255-261.
[232] J. Li, W. Zhang, X. Xing, Y. Lv, R. Lyu, W. Xiong*, and H. Li*, "Influence of CeO2 Support Morphology on the Structural and NO2-RR Performance of CeO2@Au Catalyst", Materials Chemistry Frontiers, 2025, 9, 223-233​.
[231] Q. Wang, H. Li, T. Xu, Y. Chen, and Y. Yan*, "Understanding Mg-ion Deposition Behavior on MgBi Alloy in Solid-state Form", Energy Materials, 2024, 5, 500022.
[230] C. Sun, X. Xing, J. Li, W. Xiong*, and H. Li*, "Recent Advances in Carbon-Based Catalysts for Electrocatalytic Nitrate Reduction to Ammonia", Carbon Letters, 2025, 35, 1–19.
[229] B. Zhang, R. Shi, H. Ma, K. Ma, Z. Gao, and H. Li*, "Revisiting the Exposed Surface Characteristics on the Stability and Photoelectric Properties of MAPbI3", ChemPhysChem, 2025, 26, e202400897.
[228] J. G, M. Ye, X. Xing, Y. Lv, W. Xiong*, and H. Li*, "MOF Derived Cobalt Ferrite Cubic Rod-Like Materials for Highly Efficient Electrochemical Simultaneous Detection of Multiple Heavy Metal Ions", Chemistry - A European Journal, 2025, 31, e202404298.
[227] T. Lu, J. Li, J. Ying, N. Peng, L. Zhang, Y. Zhang, D. Zhang, S. Ye, L. Xu*, D. Sun, H. Li*, Y. Gu*, and Y. Tang*, "Synergistic Effects of Ruthenium and Zinc Active Sites Fine Tune the Electronic Structures of Augmented Electrocatalysis", Advanced Functional Materials, 2025, 35, 2422594.
[226] Y. Wang, D. Zhang, B. Sun, X. Jia, L. Zhang, H. Cheng*, J. Fan*, and H. Li*, "Divergent Activity Shifts of Tin-Based Catalysts for Electrochemical CO2 Reduction: pH-Dependent Behavior of Single-Atom versus Polyatomic Structures", Angewandte Chemie International Edition, 2025, 64, e202418228 (Cover Article)​.​

2024
[225] J. Cui, D. Zhang, Z. Liu, C. Li, T. Zhang, S. Yin, Y. Song, H. Li*, H. Li*, and C. Li*, "Carbon-Anchoring Synthesis of Pt1Ni1@Pt/C Core-Shell Catalysts for Stable Oxygen Reduction Reaction", Nature Communications, 2024, 15, 9458.
[224] X. Wang, J. Hu, T. Lu, H. Wang, D. Sun, Y. Tang*, H. Li*, and G. Fu*, "Importing Atomic Rare-Earth Sites to Activate Lattice Oxygen of Spinel Oxides for Electrocatalytic Oxygen Evolution", Angewandte Chemie International Edition, 2024, 64, e202415306.
[223] F. Yang, Q. Wang, E. J. Cheng, D. Zhang, and H. Li*, "User Instructions for the Dynamic Database of Solid-State Electrolyte 2.0 (DDSE 2.0)", CMC-Computers, Materials & Continua, 2024, 81, 3413-3419.
[222] P. Wang, X. Wu, M. Li, X. Wang, H. Wang, Q. Huang, H. Li, Y. Tang*, and G. Fu*, "Efficient Electrocatalytic Oxygen Evolution Enabled by Porous Eu-Ni(PO3)2 Nanosheet Arrays", Journal of Rare Earths, 2026, 44, 595-603.​
[221] Z. Guo, T. Wang, J. Xu*, A. Cao*, and H. Li*, "Surface Coverage and Reconstruction Analyses Bridge the Correlation Between Structure and Activity for Electrocatalysis", Chemical Communications, 2024, 60, 14346-14359 (Invited Review).
[220] H. Huang, Z. Guo, L. Wei, W. Xiong*, and H. Li*, "The Performance of Ethylene Partial Oxidation on Group IB Metal Stepped Surfaces", ChemCatChem, 2024, e202401097​.
[219] Z. Yu, D. Zhang, Y. Wang, F. Liu, F. She, J. Chen, Y. Zhang, Z. Zeng, L. Song, Y. Chen*, H. Li*, and L. Wei*, "Spin Manipulation of Heterogeneous Molecular Electrocatalysts by An Integrated Magnetic Field for Efficient Oxygen Redox Reactions", Advanced Materials, 2024, 36, 2408461 (Front Cover Article)​.
[218] H. Du, T. Wang, M. Li*, Z. Yin, R. Lv, M. Zhang, X. Wu, Y. Tang, H. Li*, and G. Fu*, "Identifying Highly Active and Selective Cobalt X-ides for Electrocatalytic Hydrogenation of Quinoline", Advanced Materials, 2024, 36, 2411090​.
[217] C. Chen, Q. Zhou, Z. Guo, H. Li, C. Miao, D. Chen, X. Hu, X. Feng, V. Noël, S. Ghoshal, G. V. Lowry, L. Zhu, D. Lin, and J. Xu*, "Lattice-Sulfur-Impregnated Zero-Valent Iron Crystals for Long-Term Metal Encapsulation", Nature Sustainability, 2024, 7, 1264–1272.
​[216] S. Pan*, H. Li, T. Wang, Y. Fu, S. Wang, Z. Xie, L. Wei, H. Li*, and N. Li*, "Er-Doping Enhances the Oxygen Evolution Performance of Cobalt Oxide in Acidic Medium", ACS Catalysis, 2024, 14, 13814–13824 (Editors' Choice).​
​[215] Y. Wang, S. Liu, Y. Qin, Y. Zhao, L. Liu, D. Zhang, J. Liu, Y. Liu, A. Chu, H. Wu, B. Jia*, X. Qu, H. Li*, and M. Qin*, "Chromium Promotes Phase Transformation to Active Oxyhydroxide for Efficient Oxygen Evolution", ACS Catalysis, 2024, 14, 13759–13767.
[214] Z. Liu, H. Liu, T. Xue, K. Zhou, C. Li, Y. Shen, X. Su, Z-Y Wu, H. Li*, H. Li*, and C. Li*, "Synergistic Sr-Activation and Cr-Buffering Effect on RuO2 Electronic Structures for Enhancing Acidic Oxygen Evolution Reaction", Nano Letters, 2024, 24, 10899–10907​.
[213] W. Zhang, J. Lia, C. Sun, X. Xing, Y. Lv, W. Xiong*, and H. Li*, "Construction of Fe3O4@Au Catalysts via the Surface Functional Group Effect of Ferric Oxide for Efficient Electrocatalytic Nitrite Reduction", Dalton Transactions, 2024, 53, 15618-15629.
​[212] J. Li, Q. Jiang, X. Xing, C. Sun, Y. Wang, Z. Wu, W. Xiong*, and H. Li*, "Surface Structure Reformulation From CuO to Cu/Cu(OH)2 for Highly Efficient Nitrate Reduction to Ammonia", Advanced Science, 2024, 11, 2404194​.
[211] Y. Deng, H. Liu, L. Lai, F. She, F. Liu, M. Li, Z. Yu, J. Li, D. Zhu, H. Li*, L. Wei*, and Y. Chen*, "Platinum-Ruthenium Bimetallic Nanoparticle Catalysts Synthesized via Direct Joule Heating for Methanol Fuel Cells", Small, 2024, 2403967.
[210] J. Xia, J. Xu, B. Yu*, X. Liang, Z. Qiu, H. Li, H. Feng, Y. Li, Y. Cai, H. Wei, H. Li, H. Xiang, Z. Zhuang*, and D. Wang*, "A Metal–Sulfur–Carbon Catalyst Mimicking the Two-Component Architecture of Nitrogenase", Angewandte Chemie International Edition, 2024, 63, e202412740.​
[209] A. Zhu, H. Liu, S. Bu, K. Liu, C. Luan, D. Lin, G. Gan, Y. Zhou, T. Zhang, K. Liu, G. Hong*, H. Li*, and W. Zhang*, "Facet-dependent Evolution of Active Components on Spinel Co3O4 for Electrochemical Ammonia Synthesis", ACS Nano, 2024, 18, 22344–22355.
[208] J. Guo, J. Li, X. Xing, W. Xiong*, and H. Li*, "Development of MOF-Derived Co3O4 Microspheres Composed of Fiber Stacks for Simultaneous Electrochemical Detection of Pb2+ and Cu2+", Microchimica Acta, 2024, 191, 542.
[207] J. Li, D. Zhang, Z. Guo, X. Jiang, J. M. Larson, H. Zhu, T. Zhang, Y. Gu, B. Blankenship, M. Chen, Z. Wu, S. Huang, R. Kostecki, A. M. Minor, C. P. Grigoropoulos, D. Akinwande, M. Terrones, J. M. Redwing, H. Li*, and Y. Zheng*, "Light-Driven C-H Activation Mediated by 2D Transition Metal Dichalcogenides", Nature Communications, 2024, 15, 5546.
[206] Y. Zhu, X. Wu, Z. Wu, X. Wang, X. Wang, C. Wang, X. Zhu, M. Li, D. Sun, H. Li, Y. Tang*, and G. Fu*, "Europium Oxide Evoked Multisite Synergism to Facilitate Water Dissociation for Alkaline Hydrogen Evolution", Advanced Functional Materials, 2024, 34, 2409324.
[205] E. J. Cheng*, T. Yang, Y. Liu, L. Chai, R. Garcia-Mendez, E. Kazyak, Z. Fu, G. Luo, F. Chen, R. Inada, V. Badilita, H. Duan, Z. Wang, J. Qin, H. Li, S. Orimo, and H. Kato, "Correlation between Mechanical Properties and Ionic Conductivity of Sodium Superionic Conductors: a Relative Density-Dependent Relationship", Materials Today Energy, 2024, 44, 101644.
[204] Y. Xu, Y. Zhou*, C. Li, S. Dong, H. Liu, W. Yang, Y. Li, H. Jiang, Z. Ding*, H. Li, and L. L. Shaw, "Unraveling the Potential of Solid-State Hydrogen Storage Materials: Insights from First Principle Calculations", Fuel, 2024, 373, 132340.
[203] Y. Zhang, Z. Guo, P. Liu, Z. Qiu, H. Feng, Y. Li, Y. Cai, H. Xiang, H. Li*, and B. Yu*, "Hydrogen-Bond Dominated Phosphorus Uptake by Chitosan-Calcium Alginate Coated Melamine Foam in Ecological Floating Beds", Chemical Engineering Journal, 2024, 494, 153303.
[202] M. Li, X. Wang, D. Zhang, Y. Huang, Y. Shen, F. Pan, J. Lin, W. Yan, D. Sun, K. Huang, Y. Tang, J-M. Lee*, H. Li*, and G. Fu*, "Atomic Rare Earths Activate Direct O-O Coupling in Manganese Oxide Towards Electrocatalytic Oxygen Evolution", Nano Energy, 2024, 128, 109868.
[201] J. T. Jiang, Z. Guo, S. K. Deng, X. Jia, H. Liu, J. Xu, H. Li*, and L. H. Cheng*, "Origin of the Activity of Electrochemical Ozone Production over Rutile PbO2 Surfaces", ChemSusChem​, 2024, 17, e202400827 (Invited Paper).​​
[200] F. Liu, D. Zhang, F. She, Z. Yu, L. Lai, H. Li*, L. Wei*, and Y. Chen*, "Mapping Degradation of Fe–N–C Heterogeneous Molecular Catalysts with Electron-donating/withdrawing Substituents", ACS Catalysis, 2024, 14, 9176-9187.
[199] ​​W. Yang, R. Shi, H. Lua, K. Liu, Q. Yan, Y. Baia, X. Ding, H. Li*, and Z. Gao*, "Revisiting the Thermal Decomposition Mechanism of MAPbI3", Physical Chemistry Chemical Physics, 2024, 26, 17999–18005.
[198] W. Zhang, T. Wang, X. Xing, H. Yin, J. Li, W. Xiong*, and H. Li*, "Effects of Surfactants on the Size Distribution and Electrocatalytic Nitrite Reduction of Monodisperse Au Nanoparticles", ACS Sustainable Chemistry & Engineering, 2024, 12, 10313–10324.
[197] M. Li, X. Wang, H. Du, S. Ye, W. Dong, H. Sun, H. Liu, D. Sun, K. Huang*, H. Li, J-M. Lee*, Y. Tang, and G. Fu*, "Oxophilic Tm-Sites in MoS2 Trigger Thermodynamic Spontaneous Water Dissociation for Enhanced Hydrogen Evolution", Advanced Energy Materials, 2024, 14, 2401716.
[196] K. Sau*, S. Takagi, T. Ikeshoji, K. Kisu, R. Sato, E. C. D. Santos, H. Li, R. Mohtadi*, and S. Orimo*, "Unlocking the Secrets of an Ideal Solid Fast Ion Conductor", Communications Materials, 2024, 5, 122 (Invited Review).
[195] W. Bai, X. Wang J. Xu, Y Liu, Y Lou, X. Sun, A. Zhou, H. Li, G. Fu*, D. Shuo*, and H. Yu*, "Lattice Strain Engineering on Metal-Organic Frameworks by Ligand Doping to Boost the Electrocatalytic Biomass Valorization", Advanced Science, 2024, 11, 2403431.​
[194] D. Zhang* and H. Li*, "The Potential of Zero Charge and Solvation Effects on Single-Atom M–N–C Catalysts for Oxygen Electrocatalysis", Journal of Materials Chemistry A, 2024, 12, 13742-13750​ (Invited Paper).​
[193] C. Li, W. Yang*, H. Liu, X. Liu, X. Xing, Z. Gao, S. Dong, and H. Li*, "Picturing the Gap Between the Performance and US-DOE’s Hydrogen Storage Target: A Data-Driven Model for MgH2 Dehydrogenation", Angewandte Chemie International Edition, 2024, 63, e202320151.
[192] X. Jia* and H. Li*, "Machine Learning Enabled Exploration of Multicomponent Metal Oxides for Catalyzing Oxygen Reduction in Alkaline Media", Journal of Materials Chemistry A, 2024, 12, 12487-12500 (Invited Paper).
[191] S. Wu, X. Xing, W. Xiong*, Z. Guo, and H. Li*, "Oxidation State Regulation of Iron-based Bimetallic Nanoparticles for Efficient and Simultaneous Electrochemical Detection of Pb2+ and Cu2+", Sensors and Actuators B: Chemical, 2024, 413, 135908.
[190] F. Yang, R. Sato, E. J. Cheng, K. Kisu, Q. Wang, X. Jia, S. Orimo, and H. Li*, "Data-Driven Viewpoints for Developing Next-Generation Mg-Ion Solid-State Electrolytes", Journal of Electrochemistry, 2024, 30, 2415001  (Invited Viewpoints).​​​
[189] F. She, Z. Guo, F. Liu, Z. Yu, Y. Fan, J. Chen, Y. Lei, Y. Chen*, H. Li*, Li Wei*, "Curvature-Dependent Electrochemical Hydrogen Peroxide Synthesis Performance of Oxidized Carbon Nanotubes", ACS Catalysis, 2024, 14， 10928–10938 (Front Cover).
[188] R. Yang, W. Zhang, Y. Zhang, Y. Fan, R. Zhu*, J. Jiang, L. Mei, Z. Ren, X. He, J. Hu, Z. Chen, Q. Lu,* J. Zhou, H. Xiong, H. Li*, X. C. Zeng*, and Z. Zeng*, "Highly Dispersed Ni Atoms and O3 Promote Room-Temperature Catalytic Oxidation", ACS Nano, 2024, 18, 13568–13582 (Front Cover Article).
[187] X. Jia* and H. Li*, "Data Mining of Stable, Low-Cost Metal Oxides as Potential Electrocatalysts", Artificial Intelligence Chemistry, 2024, 2, 100065​ (Invited Paper). 
[186] D. Zhang, Y. Hirai, K. Nakamura, K. Ito, Y. Matsuo, K. Ishibashi, Y. Hashimoto, H. Yabu*, and H. Li*, "Benchmarking pH-Field Coupled Microkinetic Modeling Against Oxygen Reduction in Large-Scale Fe-Azaphthalocyanine Catalysts", Chemical Science, 2024, 15, 5123-5132 (Front Cover Article).​
[185] H. Liu, D. Zhang, Y. Wang, and H. Li*, "Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH", Langmuir, 2024, 40, 7632–7638.
[184] ​​Y. Zhang, T. Wang, L. Mei, R. Yang, W. Guo, H. Li*, and Z. Zeng*, "Rational Design of Cost-Effective Metal-Doped ZrO2 for Oxygen Evolution Reaction", Nano-Micro Letters, 2024, 16, 180 (Invited Paper).​​
[183] T. Wang, Z. Guo, H. Oka, A. Kumatani*, C. Liu*, and H. Li*, "Origin of the Electrocatalytic Nitrogen Reduction Activity of Pristine Transition Metal Disulfides: Critical Role of In Situ Generation of S Vacancy", Journal of Materials Chemistry A, 2024, 12, 8438-8446.
[182] Z. Guo, Y. Yu, C. Li, E. C. D. Santos, T. Wang, H. Li, J. Xu*, C. Liu*, and H. Li*, "Deciphering Structure−Activity Relationship Towards CO2 Electroreduction over SnO2 by A Standard Research Paradigm", Angewandte Chemie International Edition, 2024, 63, e202319913 (ESI Highly Cited)​.
[181] D. Zhang, Z. Wang, F. Liu, P. Yi, L. Peng, Y. Chen, L. Wei*, and H. Li*, "Unraveling the pH-Dependent Oxygen Reduction Performance on Single-Atom Catalysts: From Single- to Dual-Sabatier Optima", Journal of the American Chemical Society, 2024, 146, 3210–3219 (Cover Article; ESI Highly Cited Paper).
[180] D. Zhang*, P. Yi, X. Lai, L. Peng*, and H. Li*, "Active Machine Learning Model for the Dynamic Simulation and Growth Mechanisms of Carbon on Metal Surface", Nature Communications, 2024, 15, 334.
[179] F. Nekouei*, T. Wang, F. Keshtpour, Y. Liu, H. Li, and S. Nekouei, "Effective Redox Reaction in a Three-Body Smart Photocatalyst Through Multi-Interface Modulation of Organic Semiconductor Junctioned with Metal and Inorganic Semiconductor", Applied Catalysis B-Environment and Energy, 2024, 351, 123974​.
[178] ​​D. Zhu, J. Li, Z. Zheng, S. Ye, Y. Pan, J. Wu, F. She, L. Lai, Z. Zhou, J. Chen, H. Li, L. Wei*, and Y. Chen*, "Water and Salt Concentration-Dependent Electrochemical Performance of Hydrogel Electrolytes in Zinc-Ion Batteries", ACS Applied Materials & Interfaces, 2024, 16, 16175–16185.
[177] X. Jia, A. Aziz, Y. Hashimoto, and H. Li*, "Dealing with the Big Data Challenges in AI for Thermoelectric Materials", Science China Materials, 2024, 67, 1173–1182 (Invited Paper).
[176] X. Zhao, X. Niu, X. Liu, C. Wu, X. Duan, Z. Ma, Y. Xu, H. Li*, and W. Yang*, "Unraveling the Coordination Behavior and Transformation Mechanism of Cr3+ in Fe-Cr Redox Flow Battery Electrolytes", Materials Reports: Energy, 2024, 4, 100271 (Invited Paper).
[175] C. Li, H. Liu, T. Zhang, Z. Liu, H. Shi, J. Cui, H. Li*, H. Li*, and C. Li*, "Steering CO2 Electroreduction to C2+ Products via Enhancing Localized *CO Coverage and Local Pressure in Conical Cavity", Advanced Materials, 2024, 36, 2312204.
[174] X. Jiang, B. Zhou, W. Yang, J. Chen, C. Miao, H. Li, Y. Hou, X. Xu, L. Zhu D. Lin, and J. Xu*, "Precise Coordination of High-Loading Fe Single Atoms with Sulfur Boosts Selective Generation of Nonradicals", Proceedings of the National Academy of Sciences (PNAS), 2024, 121, e2309102121​.
[173] Z. Yu, M. Gu, P. Wang, H. Li, Y. Chen, and L. Wei*, "Recent Progress of Electrochemical Nitrate Reduction to Ammonia on Copper-based Catalysts: from Nanoparticles to Single Atoms", Advanced Energy and Sustainability Research, 2024, 5, 2300284 (Invited Review).
[172] J. P. Troutman, J. S. P. Manth, H. Li, G. Henkelman,* S. M. Humphrey,* and C. J. Werth*, "Tuning the Selectivity of Nitrate Reduction via Fine Composition Control of RuPdNP Catalysts", Small, 2024, 20, 2308593​.
[171] W. Xiong*, H. Yin , X. Xing, and H. Li*, "Synthesis of Lead Dioxide and Evaluation of Its Electrocatalytic Performance in Ammonia Synthesis", Journal of Chemical Education, 2024, 101, 1233-1240.
[170] C. E. Chukwuneke, K. Kawashima, H. Li, R. A. Marquez, Y. J. Son, L. A. Smith, H. Celio, G. Henkelmana, and C. B. Mullins*, "Electrochemically Engineered Domain: Nickel–Hydroxide/Nickel Nitride Composite for Alkaline HER Electrocatalysis", Journal of Materials Chemistry A, 2024, 12, 1654-1661.
[169] M. L. Adam, O. A. Moses, J. P. Mailoa, C-Y Hsieh*, X-F Yu*, H. Li*, H. Zhao*, "Navigating Materials Chemical Space to Discover New Battery Electrodes using Machine Learning", Energy Storage Materials, 2024, 65, 103090​.
[168] X. Huang, X. Xing, W. Xiong*, and H. Li,* "Facile Synthesis of Ni-based Oxides Nanocatalyst: Effect of Calcination Temperature on NRR Properties of NiO", Carbon Letters, 2024, 34, 1197–1206. 
[167] X. Jia, Z. Yu, F. Liu, H. Liu, D. Zhang., E. C. D. Santos, H. Zheng, Y. Hashimoto, Y. Chen, L. Wei*, and H. Li*, "Identifying Stable Electrocatalysts Initialized by Data Mining: Sb2WO6 for Oxygen Reduction", Advanced Science, 2024, 11, 2305630​.
[166] Q. Li, D. Zhang, J. Wu*, Y. Luo, H. Liu, M. Lu, R. Cui, W. Liang, D. Wang, P. Xi*, M. Liu, H. Li*, and L. Huang*, "Cation-Deficient Perovskites Greatly Enhance the Electrocatalytic Activity for Oxygen Reduction Reaction", Advanced Materials, 2024, 36, 2309266.
[165] W. Yan, X. Wang, M. Liu, K. Ma, L. Wang, Q. Liu, C. Wang, X. Jiang, H. Li, Y. Tang*, G. Fu*, "PCTS-Controlled Synthesis of L10/L12-Typed Pt-Mn Intermetallics for Electrocatalytic Oxygen Reduction", Advanced Functional Materials, 2024, 37, 2310487.
[164] F. Yang, E. C. D. Santos*, X. Jia, R. Sato, K. Kisu, H. Yusuke, S. Orimo, and H. Li*, "A Dynamic Database of Solid-State Electrolyte (DDSE) Picturing All-Solid-State Batteries", Nano Materials Science, 2024, 6, 256-262.
[163] H. Liu, Y. Wang, P. Tan, E. C. D. Santos, S. M. Holmes, H. Li*, J. Pan*, C. D'Agostino*, "A Doping-Induced SrCo0.4Fe0.6O3/CoFe2O4 Nanocomposite for Efficient Oxygen Evolution in Alkaline Media", Small, 2024, 20, 2308948​.
[162] P. Wang, K. Zhang, H. Li*, J. Hu*, and M. Zheng*, "Enhanced Ion Transport Through Mesopores Engineered with Additional Adsorption of Layered Double Hydroxides Array in Alkaline Flow Batteries", Small, 2024, 20, 2308791.

2023
[161] S. Ning, M. Li, X. Wang, D. Zhang, B. Zhang, C. Wang, D. Sun, Y. Tang, H. Li, K. Sun,* and G. Fu*, "Importing Antibonding‐Orbital Occupancy through Pd-O-Gd Bridge Promotes Electrocatalytic Oxygen Reduction", Angewandte Chemie International Edition, 2023, 62, e202314565​.
[160] X. Huang, X. Xing, W. Xiong,* and H. Li*, "Flower-Like Ni-Mn Bimetallic Oxides-Based Nanosheets for Enhanced Electrocatalytic Nitrogen Reduction to Ammonia", Energy & Fuels, 2023, 37, 19147​-19155.
[159] Z. Li, Z. Guo, X. Wu, X. Jiang, H. Li, J. Xu, K. Yang, D. Lin*, "Few–Atomic Zero–Valent Palladium Ensembles for Efficient Reductive Dehydrogenation and Dehalogenation Catalysis", ACS Nano, 2023, 17, 22859-22871.
[158] H. Liu, H. Zheng, Z. Jia, B. Zhou, Y. Liu, X. Chen, Y. Feng, L. Wei, W. Yang, and H. Li*, "The CatMath: An Online Predictive Platform for Thermal + Electrocatalysis", Frontiers of Chemical Science and Engineering, 2023, 17, 2156–2160​.
[157] Y. Zhang, T. Wang, F. Wang, H. Zheng, Z. Zeng*, and H. Li*, "Identifying Hexagonal 2D Planar Electrocatalysts with Strong OCHO* Binding for Selective CO2 Reduction", Journal of Materials Chemistry A, 2023, 11, 20528-20538​.
[156] H. Yin, X. Xing, W. Zhang, J. Li, W. Xiong*, and H. Li*, "A Simple Hydrothermal Synthesis of Oxygen Vacancy-Rich MnMoO4 Rod-Like Materials and Its Highly Efficient Electrocatalytic Nitrogen Reduction", Dalton Transactions, 2023, 52, 16670-16679.
[155] J. Jing*, Z. Guo, Z. Li, Y. Chen, H. Li*, W-Y. Li*, "Enhancing Phenanthrene Hydrogenation via Controllable Phosphate Deposition over Ni2P/Al2O3 Catalysts", Chemical Engineering Science, 2023, 282, 119251​.
[154] H. Liu, D. Zhang, S. M. Holmes, C. D'Agostino*, and H. Li*, "Origin of the Superior Oxygen Reduction Activity of Zirconium Nitride in Alkaline Media", Chemical Science, 2023, 14, 9000-9009 (Front Cover Article).
[153] E. C. D. Santos, R. Sato, K. Kisu, K. Sau, X. Jia, F. Yang, S. Orimo*, and H. Li*, "Explore the Ionic Conductivity Trends on B12H12 Divalent Closo-Type Complex Hydride Electrolytes", Chemistry of Materials, 2023, 35, 5996-6004 (Highlighted as Annual Papers of Chem. Mater.).
[152] W. Yang, Z. Jia, B. Zhou, L. Chen, X. Ding, L. Jiao, H. Zheng, Z. Gao*, Q. Wang*, and H. Li*, "Why Is C−C Coupling in CO2 Reduction Still Difficult on Dual–Atom Electrocatalysts?", ACS Catalysis, 2023, 13, 9695-9705.
[151] W. Yang*, Z. Jia, L. Chen, B. Zhou, D. Zhang, Y. Han, Z. Gao, and H. Li*, "Effects of Intermetal Distance on the Electrochemistry-Induced Surface Coverage of M–N–C Dual-Atom Catalysts", Chemical Communications, 2023, 59, 10761-10764 (Invited Paper).
[150] C. Li, Z. Guo, Z. Liu, T. Zhang, H. Shi, J. Cui, M. Zhu, H. Li*, H. Li*, and C. Li*, "Boosting Electrochemical CO2 Reduction via Surface Hydroxylation over Cu-based Electrocatalysts", ACS Catalysis, 2023, 13, 16114-16125 (Front Cover Article).
[149] J. Li, Z. Guo, J. Wu, Z. Zheng, Z. Yu, F. She, L. Lai, H. Li*, Y. Chen*, and L. Wei*, "Dextran: A Multifunctional and Universal Electrolyte Additive for Aqueous Zn Ion Batteries", Advanced Energy Materials, 2023, 13, 2301743.
[148] S. Wu, R. Lyu, W. Xiong*, X. Xing, and H. Li*, "Constructing Fe2O3 Nanoparticles in Nitrogen-doped Carbon Materials to Enhance the Electrochemical Sensing Performance of Pb2+ and Cd2+", Dalton Transactions, 2023, 52, 13413–13425.
[147] P. Kunal, C. Yan, H. Guo, H. Li, M. Duncan, C. J. Werth*, G. Henkelman*, and S. M. Humphrey*, "Pd-Au-Cu Ternary Alloy Nanoparticles: Highly Tunable and Economical Reduction Catalysts", ACS Catalysis, 2023, 13, 11945–11953.
[146] C. Wu, W. Xiong*, X. Xing, and H. Li*, "Cooperative Regulation of Hard Template and Emulsion Self-Assembly to the Synthesis of N/O Co-doped Mesoporous Hollow Carbon Nanospheres for Supercapacitors", Diamond and Related Materials, 2023, 139, 110273.
[145] Y. Hao*, Z. Guo, H. Cheng, C. Yao, S. Cheng, L. Yi, and H. Li*, "Modulating the Electronic Structures of Cobalt-Organic Frameworks for Efficient Electrocatalytic Oxygen Evolution", Journal of Colloid and Interface Science, 2023, 650, 1949-1957.
[144] M. Li, X. Wang, K. Liu, H. Guo, M. Li, D. Sun, H. Li, K. Huang*, Y. Tang*, and G. Fu*, "Ce-Induced Differentiated Regulation of Co Sites via Gradient Orbital Coupling for Bifunctional Water-Splitting Reactions", Advanced Energy Materials, 2023, 13, 2301162.
[143] Z. Guo, C. Liu, C. Sun, J. Xu*, H. Li*, and T. Wang*, "Tuning the Coordination Environment of Single-Atom Iron Catalysts Towards Effective Nitrogen Reduction", ChemCatChem, 2023, 15, e202300669.
[142] M. Zhao, Y. Zhang, R. Yang, C. Wang, C. Xiong, H. Li, R. Zhu*, S. Wang*, and Z. Zeng*, "Construction of Magnetic S-Doped CoWO4 Composite for Efficient and Selective Recovery of Gold from Wastewater via Adsorption–Reduction Pathway", Small Structures, 2023, 2300039.
[141] W. Yang*, L. Chen, B. Zhou, Z. Jia, Y. Liu, H. Li*, and Z. Gao*, "NO Oxidation using H2O2 at a Single-Atom Iron Catalyst", Journal of Physical Chemistry C, 2023, 127, 13011-13020.
[140] W. Xiong, T. Wang, C. Liu, C. Duan, R. Lyu, M. Zhou*, and H. Li*, "Hydrothermal Self-assembly of Gold Nanoparticles Embed on Carbon Felt for Effective Nitrogen Reduction: The Role of Gold States", Advanced Energy and Sustainability Research,  2023, 4, 2300056​ (Invited Paper).
[139] M. Li, X, Wang, K. Liu, H. Sun, K. Huang, D. Sun, Y. Tang, W. Xing, H. Li*, and G. Fu*, "Reinforce the Co-O Covalency via Ce(4f)-O(2p)-Co(3d) Gradient Orbital Coupling for High-efficiency Oxygen Evolution", Advanced Materials, 2023, 35, 2302462 (ESI Hot & Highly Cited Paper)​.
[138] G. Yang, P. Zhou, J. Liang, H. Li*, and F. Wang*, "Opportunities and Challenges in Aqueous Nitrate and Nitrite Reduction beyond Electrocatalysis", Inorganic Chemistry Frontiers, 2023, 10, 4610-4631 (Invited Review; Front Cover Article). 
[137] C. Wu, R. Lyu, W. Xiong*, H. Li*, "A Novel Synthesis of Carbon Foam@Fe2O3 Nanoparticles via Hydrolysis-driven Emulsion Polymerization", Carbon Letters, 2023, 33, 2327–2334.
[136] W. Yang*, B. Zhou, L. Chen, R. Shi, H. Li, X Liu*, Z. Gao*, "Coordination Engineering for Single-Atom Catalysts in Bifunctional Oxidation NO and Mercury", Fuel, 2023, 349, 128751.
[135] H. Liu, X. Jia, A. Cao, L. Wei*, C. D'agostino*, and H. Li*, "The Surface States of Transition Metal X-ides under Electrocatalytic Conditions", Journal of Chemical Physics, 2023, 158, 124705 (Invited Paper; ESI Highly Cited)
[134] R. Sato, K. Akagi, S. Takagi, K. Sau, K. Kisu, H. Li, and S. Orimo*, "Topological Data Analysis of Ion Migration Mechanism", Journal of Chemical Physics, 2023, 158, 14416.
[133] X. Wang, M. Li, P. Wang, D. Sun, H. Li, Y. Tang*, and G. Fu*, "Mott-Schottky Er2O3-Co with Spin-Selective Coupling for Electrocatalytic Oxygen Reduction", Small Methods, 2023, 7, 2300100.
[132] Y. Zhang, Z. Yu, F. She, L. Wei*, Z. Zeng*, and H. Li*, "Design of Molecular M-N-C Dual-Atom Catalysts for Nitrogen Reduction Starting from Surface State Analysis", Journal of Colloid and Interface Science, 2023, 640, 983.
[131] C. Liu, H. Zheng, T. Wang, X. Zhang, Z. Guo*, and H. Li*, "Efficient Asymmetrical Silicon-Metal Dimer Electrocatalysts for Nitrogen Reduction Reaction", Physical Chemistry Chemical Physics, 2023, 25, 13126.
[130] C. Liu, T. Wang, Z. Guo*, F. Zhu, H. Xie, G. Qin, H. Li*, and S. Li*, "The Role of Single-Boron of N-doped Graphene for Effective Nitrogen Reduction", Journal of Materials Science and Technology, 2023, 159, 244.
[129] C. Liu, Z. Yu, F. She, J. Chen, F. Liu, J. Qu, J. M. Cairney, C. Wu, K. Liu, W. Yang, H. Zheng, Y. Chen*, H. Li*, L. Wei*, "Heterogeneous Molecular Co-N-C Catalysts for Efficient Electrochemical H2O2 Synthesis​", Energy & Environmental Science, 2023, 16, 446 (Front Cover Article).
[128] W. Yang, J. He, B. Zhou, L. Wei, Z. Gao*, and H. Li*, "Surface States of Dual-Atom Catalysts Should be Considered for Analysis of Electrocatalytic Activity", Communications Chemistry, 2023, 6, 6 (ESI Highly Cited Paper).
[127] W. Xiong, H. Yin, T. Wu*, and H. Li*, "Challenges and Opportunities of Transition Metal Oxides as Electrocatalysts", Chemistry – A European Journal, 2023, 29, e202202872 (Invited Concept Paper; Awarded as the Outstanding Review-Type Paper of Chemistry – A European Journal).
[126] Y. Zhu, X. Wang, X. Zhu, Z. Wu, D. Zhao, F. Wang, D. Sun, Y. Tang, H. Li*, and G. Fu*, "Improving the Oxygen Evolution Activity of Layered Double-Hydroxide via Erbium-induced Electronic Engineering", Small, 2023, 19, 2006531.
2022
[125] R. Zhao, Z. Chen, Q. Li, X. Wang; Y. Tang, G. Fu, H. Li*, J-M. Lee*, and S. Huang*, "N-doped LaPO4: An Effective Pt-free Catalyst for Electrocatalytic Oxygen Reduction", Chem Catalysis, 2022, 2, 3590.
[124] S. Dong, C. Li, J. Wang, H. Liu, Z. Ding, Z. Gao, W. Yang*, W. Lv, L. Wei, Y. Wu*, and H. Li*, "The 'Burst Effect' of Hydrogen Desorption in MgH2 Dehydrogenation", Journal of Materials Chemistry A, 2022, 10, 22363 (Front Cover Article).
[123] ​W. Yang, B. Zhou, Z. Jia, C. Wu, L. Wei, Z. Gao*, and H. Li*, "Coordination Engineering of Single-Atom Iron Catalysts for Oxygen Evolution Reaction", ChemCatChem, 2022, 14, e202201016.
[122] W. Yang*, X. Chen, L. Chen, Y. Feng, C. Wu, X. Ding, Z. Gao, Y. Liu, and H. Li*, "Design of Single-Atom Catalysts for Hg0 Oxidation using H2O2", Journal of Physical Chemistry C, 2022, 126, 21234.
​[121] W. Yang, Y. Feng, X. Chen, C. Wu, F. Wang, Z. Gao, Y. Liu, X. Ding*, and H. Li*, "Understanding Trends in the NO Oxidation Activity of Single-Atom Catalysts", Journal of Environmental Chemical Engineering, 2022, 10, 108744.
​[120] Y. Liu, S. Wu, W. Xiong*, and H. Li*, "Interface Co-assembly Synthesis of Magnetic Fe3O4@mesoporous Carbon for Efficient Electrochemical Detection of Hg(II) and Pb(II)", Advanced Materials Interfaces, 2022, 10, 2201631.​
[119] S. Wu, W. Xiong*, and H. Li*, "Insights into the Fe oxidation state of sphere-like Fe2O3 nanoparticles for simultaneous Pb2+ and Cu2+ detection", Journal of Alloys and Compounds, 2022, 934, 167863​.
[118] Y. Zhang, R. Yang, H. Li*, and Z. Zeng*, "Boosting Electrocatalytic Reduction of CO2 to HCOOH on Ni Single Atom Anchored WTe2 Monolayer", Small, 2022, 18, 2203759.
[117] M. B. Stevens, M. Anand, M. E. Kreider, E. K. Price, J. Z. Zeledón, J. Peng, H. Li, J. M. Gregoire, J. Hummelshøj, T. F. Jaramillo, J. K. Nørskov, Y. Roman, Yang, Shao-Horn, B. Storey, S. K. Suram, S. B. Torrisi, and J. Montoya*. "New Challenges in Oxygen Reduction Catalysis: A Consortium Retrospective to Inform Future Research", Energy & Environmental Science, 2022, 15, 3775.
[116] X. Wang, Y. Zhu, H. Li, J.-M. Lee, Y. Tang,* and G. Fu*. "Rare-Earth Single-Atom Catalysts: A New Frontier in Photo/Electrocatalysis", Small Methods, 2022, 6, 2200413.
[115] S. Dong, C. Lia, E. Lv, J. Wang, H. Liu, Z. Gao, Z. Ding, W. Xiong*, W. Yang*, and H. Li*. "MgH2/Single-Atom Heterojunctions: Effective Hydrogen Storage Materials with Facile Dehydrogenation", Journal of Materials Chemistry A, 2022, 10, 19839 (Featured Article).
[114] W. Yang, X. Chen, Y. Feng, F. Wang, Z. Gao, Y. Liu*, X. Ding*, and H. Li*. "Understanding Trends in the Mercury Oxidation Activity of Single-Atom Catalysts", Environmental Science: Nano, 2022, 9, 2041.
[113] Y. Zhang, Z. Zeng*, and H. Li*. "Design of 3d Transition Metal Anchored B5N3 Catalysts for Electrochemical CO2 Reduction to Methane", Journal of Materials Chemistry A, 2022, 10, 9737 (2022 JMCA Most Popular Article).
[112] H. Li*, C. S. Abraham, M. Anand, A. Cao, and J. K. Nørskov*. "Opportunities and Challenges in Electrolytic Propylene Epoxidation", Journal of Physical Chemistry Letters, 2022, 13, 2057.
[111] A. Cao, V. Shadravan, V. Bukas, Z. Wang, H. Li, J. Kibsgaard, I. Chorkendorff*, and J. K. Nørskov*. "A Spin Promotion Effect in Catalytic Ammonia Synthesis", Nature Communications, 2022, 13, 2382.
[110] S. Pan†, H. Li†, D. Liu , R. Huang, X. Pan, D. Ren, J. Li, M. Shakouri, Q. Zhang, M. Wang, C. Wei, L. Mai, B. Zhang, Y. Zhao, Z. Wang*, and M. Graetzel*, "Efficient and Stable Noble-Metal-Free Catalyst for Acidic Water Oxidation", Nature Communications, 2022, 13, 2294.
[109] G. Yan, X. Sun*, K. Zhang, Y. Zhang, H. Li, Y. Dou, D. Yuan, H. Huang, B. Jia, H. Li*, and T. Ma*. "Integrating Covalent Organic Framework with Transition Metal Phosphide for Noble-Metal-Free Visible-Light-Driven Photocatalytic Water Splitting", Small, 2022, 18, 2201340.
[108] X. Xu, Y. Wang, M. Hao, B. Fang, J. Liang, P. Gao, Y. Ding, H. Li*, and F. Wang*. "A Simple Fabrication of Mineral Supported Ni-NiAl2O4 Nanocomposites with A Novel Transition Layer", Materials Characterizations, 2022, 192, 122194.
[107] X. Xie, Y. Wang, M. Hao, P. Yan, J. Liang, D. Wang, H. Li*, and F. Wang*. "A WS2/Sepiolite Composite with Highly Dispersed WS2 Nanosheets for Photocatalytic Wastewater Treatment", Applied Clay Science, 2022, 228, 106576.
[106] Y. Zeng, X. Zhan, H. Li, B. Hong*, Y. Xia*. Y. Ding, and X. Wang*. "Bottom-to-Up Synthesis of Functional Carbon Nitride Polymer: Design Principles, Controlled Synthesis and Applications", European Polymer Journal, 2022, 182, 111734.
[105] Y. Zhang, Y. Zhang, B. Tian, H. Li, Z. Zeng*, and D. Ho*. "d-Band Center Optimization of Iron Carbide via Cr Substitution for Enhanced Alkaline Hydrogen Evolution", Materials Today Energy, 2022, 29, 101133​.
[104] D. Li, Y. Zhang, X. Zhou, C. Huang, Y. Wen, L. Liu, Q. Li, Y. Xu, Y. Wu, Q. Ruan, Y. Ma, F. Xiong, D. Xiao, P. Liu, G. Wang, B. Mehrjou, B. Wang, H. Li, R. Chen, H. Ni*, Z. Zeng*, and P. K. Chu*. "Dynamic Active Sites on Plasma Engraved Ni Hydroxide for Enhanced Electro-Catalytic Urea Oxidation", Journal of Energy Chemistry, 2022, 71, 150.
[103] W. Guo, Y. Zhang, J. Su, Y. Song, L. Huang, L. Cheng, X. Cao, Y. Dou, Y. Ma, G. Li, C. Ma, H. Zhu, T. Zheng, H. Li, Z. Fan, Q. Liu, Z. Zeng*, J. Dong, C. Xia, and R. Ye*. "Transient Solid-State Laser Activation of Indium for High Performance Reduction of CO2 to Formate", Small, 2022, 18, 2201311.
[102] W. Xiong*, M. Zhou, W. Yang, D. Zhang, Y. Lv, and H. Li*. "Direct in situ Vertical Growth of Interlaced Mesoporous NiO Nanosheets on Carbon Felt for Electrocatalytic Ammonia Synthesis", Chemistry – A European Journal, 2022, 28, e202200779.
[101] Y. Liu, C. Xu, W. Cen, and H. Li*. "Design Strategy of Bifunctional Catalysts for CO Oxidation", Fuel, 2022, 320, 123909.
[100] L. Zhou†, H. Li†, Y. Lai, M. Richter, K. Kan, J. A. Haber, S. Kelly, Z. Wang, Y. Lu, R. S. Kim, X. Li, J. Yano, J. K. Nørskov*, and J. M. Gregoire*. "Stability and Activity of Cobalt Antimonate for Oxygen Reduction in Strong Acid", ACS Energy Letters, 2022, 7, 993.
[99] Y. Fu, Y. Liao, P. Li; H. Li, H. Huang, W. Sun, T. Li, H. Yu, K. Li, H. Li*, B. Jia*, and T. Ma*. "Layer Structured Materials for Ambient Nitrogen Fixation", Coordination Chemistry Reviews, 2022, 460, 214468.
[98] X. Han, C. Wu, H. Li, Y. Zhang, W. Sun, B. Jia, I. D. Gates, Z.-H. Huang*, and T. Ma*. "Three-In-One Alkylamine Tuned MoOx for Lab-Scale to Real-Life Aqueous Supercapacitors", Advanced Functional Materials, 2022, 32, 2113209.
[97] W. Yang, J. Lia, X. Chen, Y. Feng, C. Wu, I. D. Gates, Z. Gao*, X. Ding*, J. Yao*, and H. Li*. "Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential", ChemPhysChem, 2022, 23, e202100841 (Cover Article).
[96] M. Hao†, H. Li†, W. Liu*, T. Ma, J. Liang, K. Sun*, H. Matsumoto, and F. Wang*. "Tracking the Redox Reaction Induced Reconstruction of NiAu Nanoparticles via Environmental Scanning Transmission Electron Microscopy", Nanoscale, 2022, 14, 4090 (Front Cover Article).
[95] S. Guo†, H. Li†, K. N. Heck, X. Luan, W. Guo, G. Henkelman*, and M. S. Wong*. "Gold Boosts Nitrate Reduction and Deactivation Resistance to Indium-Promoted Palladium Catalysts", Applied Catalysis B: Environmental, 2022, 305, 121048.
​2014-2021
[94] H. Li, S. Kelly, D. Guevarrac, Z. Wang, Y. Wang, J. A. Haber, M. Anand, G. Gunasooriya, C. S. Abraham, S. Vijay, J. M. Gregoire, and J. K. Nørskov*. "Analysis of the Limitations in the Oxygen Reduction Activity of Transition Metal Oxide Surfaces", Nature Catalysis, 2021, 4, 463 (ESI Highly Cited).
[93] C. Wu, W. Yang, J. Wang, H. Li*, and I. D. Gates*. "Methane Activation on Dual-Atom Catalysts Supported on Graphene", Chemical Communications, 2021, 57, 12127 (Invited article in recognition of Hao's reviewer service for Chem. Common.).
[92] W. Xiong*, M. Zhou, H. Li*, Z. Ding, D. Zhang, and Y. Lv. "Electrocatalytic Ammonia Synthesis Catalyzed by Mesoporous Nickel Oxide Nanosheets Loaded with Pt Nanoparticles", Chinese Journal of Catalysis, 2021, 43, 1371 (Invited Article).
[91] H. Li, A. Cao, and J. K. Nørskov*. "Understanding Trends in Ethylene Epoxidation on Group IB Metals", ACS Catalysis, 2021, 11, 12052.
[90] Z. Li†, H. Li†, M. Li, J. Hu, Y. Liu, D. Sun, G. Fu*, and Y. Tang*. "Iminodiacetonitrile Induce-Synthesis of Two-Dimensional PdNi/Ni@Carbon Nanosheets with Uniform Dispersion and Strong Interface Bonding as an Effective Bifunctional Electrocatalyst in Air-Cathode", Energy Storage Materials, 2021, 42, 118.
[89] Z. Cao, H. Li, S. Zhang, Y. Hu, J. Xu*, and X. Xu*. "Properties and Reactivity of Sulfidized Nanoscale Zero-Valent Iron Prepared with Different Borohydride Amounts", Environmental Science: Nano, 2021, 8, 2607.
[88] A. Cao, Z. Wang, H. Li, A. Elnabawy, and J. K. Nørskov*. "New Insights on CO and CO2 Hydrogenation for Methanol Synthesis: the Key Role of Adsorbate-Adsorbate Interactions on Cu and the Highly Active MgO-Cu Interface", Journal of Catalysis, 2021, 400, 325.
[87] H. Li, B. Yu, Z. Zhuang, W. Sun, B. Jia, and T. Ma*. "A Small Change in the Local Atomic Environment for a Big Improvement in Single-Atom Catalysis", Journal of Materials Chemistry A, 2021, 9, 4184.
[86] H. Zheng†, H. Li†, L. Luo, Z. Zhao, G. Henkelman*. "Factors that Influence Hydrogen Binding at Metal-Atop Sites", Journal of Chemical Physics, 2021, 155, 024703 (Editor’s Pick).
[85] J. Xu*, H. Li, and G. V. Lowry*, "Sulfidized Nanoscale Zerovalent Iron: Tuning the Properties of this Complex Material for Efficient Groundwater Remediation", Accounts of Materials Research, 2021, 2, 420 (Invited Review & Cover Article).
[84] H. Li, W. Yang, C. Wu*, and J. Xu*, "Origin of the Hydrophobicity of Sulfur-Containing Iron Surfaces", Physical Chemistry Chemical Physics, 2021, 23, 13971.
[83] H. Zheng†, H. Li†, W. Song, Z. Zhao*, and G. Henkelman*. "Calculations of Hydrogen Associative Desorption on Mono- and Bimetallic Catalysts", Journal of Physical Chemistry C, 2021, 125, 12028.
[82] M. Hao†, H. Li†, L. Cui, W. Liu, B. Fang, J. Liang, X. Xie, D. Wang, and F. Wang*. "Higher Photocatalytic Removal of Organic Pollutants Using Pangolin-Like Composites Made of 3–4 Atomic Layers of MoS2 Nanosheets Deposited on Tourmaline", Environmental Chemistry Letters, 2021, 19, 3573.
[81] M. Zhou, W. Xiong*, H. Li*, D. Zhang, and Y. Lv. "Emulsion-Template Synthesis of Mesoporous Nickel Oxide Nanoflowers Composed of Crossed Nanosheets for Effective Nitrogen Reduction", Dalton Transactions, 2021, 50, 5835.
[80] K. Kawashima, R. Marquez-Montes, H. Li, K. Shin, C. Cao, K. Vo, Y. Son, B. Wygant, A. Chunangad, D. Youn, G. Henkelman, V. Sanchez, and C. B. Mullins*. "Electrochemical Behavior of a Ni3N OER Precatalyst in Fe-Purified Alkaline Media: The Impact of Self-Oxidation and Fe Incorporation", Materials Advances, 2021, 2, 2299.
[79] C. Liu†, F. Liu†, H. Li†, J. Chen, J. Fei, Z. Yu, Z. Yuan, C. Wang, H. Zheng, Z. Liu, M. Xu, G. Henkelman*, L. Wei*, and Y. Chen*. "One-Dimensional Van der Waals Heterostructures as Efficient Metal Free Oxygen Electrocatalysts", ACS Nano, 2021, 15, 3309 (ESI Highly Cited).
[78] J. Chen†, H. Li†, S. Chen, J. Fei, C. Liu, Z. Yu, Z. Liu, L. Song, K. Shin, G. Henkelman, L. Wei*, and Y. Chen*. "Co-Fe-Cr (oxy)Hydroxides as Efficient Oxygen Evolution Reaction Catalysts", Advanced Energy Materials, 2021, 11, 2003412.
[77] M. Li†, H. Li†, X. Jiang, M. Jiang, X. Zhan, G. Fu*, J.-M. Lee*, and Y. Tang*. "Gd-Induced Electronic Structure Engineering of NiFe-Layered Double Hydroxide for Efficient Oxygen Evolution", Journal of Materials Chemistry A, 2021, 9, 2999 (ESI Highly Cited; 2021 JMCA Most Popular Article).
[76] C. Liu†, H. Li†, J. Chen, Z. Yu, Q. Ru, G. Henkelman, Y. Chen*, and L. Wei*. "3d Transition‐Metal‐Mediated Columbite Nanocatalysts for Decentralized Electrosynthesis of Hydrogen Peroxide", Small, 2021, 17, 2007249.
[75] Q. Chen, H. Li, M. Meyerson, R. Rodriguez, K. Kawashima, J. Weeks, H. Sun, Q. Xie*, J. Lin, G. Henkelman, A. Heller, D. Peng*, and C. B. Mullins*. "Li-Zn Overlayer to Facilitate Uniform Lithium Deposition for Lithium Metal Batteries", ACS Applied Materials & Interfaces, 2021, 13, 9985.
[74] A. Cao, Z. Wang, H. Li, and J. K. Nørskov*. "Relations between Surface Oxygen Vacancy and Activity of Methanol Formation from CO2 Hydrogenation Over In2O3 Surfaces", ACS Catalysis, 2021, 11, 1780.
[73] Z. Cao, H. Li, G. V. Lowry, X. Shi, X. Pan, X. Xu, G. Henkelman, and J. Xu*. "Unveiling the Role of Sulfur in Rapid Defluorination of Florfenicol by Sulfidized Nanoscale Zerovalent Iron in Water at Ambient Conditions", Environmental Science & Technology, 2021, 55, 2628 (ESI Highly Cited).
[72] C. Liu†, H. Li†, F. Liu, J. Chen, Z. Yu, Z. Yuan, C. Wang, H. Zheng, G. Henkelman*, L. Wei*, and Y. Chen*. "Intrinsic Activity of Metal Centers in Metal–Nitrogen–Carbon Single-Atom Catalysts for Hydrogen Peroxide Synthesis", Journal of the American Chemical Society, 2020, 142, 21861.
[71] Z. Huang, F. Sun, Z. Yuan, W. Sun, B. Jia, H. Li, H. Li*, and T. Ma*. "An Electro-Activated Bimetallic Zinc-Nickel Hydroxide Cathode for Supercapacitor with Super-Long 140,000 Cycle Durability", Nano Energy, 2020, 82, 105727.
[70] H. Li and J. K. Nørskov*. "Effects of A Conductive Support on the Bonding of Oxygen Containing Molecules to Transition Metal Oxide Surfaces", Physical Chemistry Chemical Physics, 2020, 22, 26216.
[69] Z. Huang†, H. Li†, W. Li, G. Henkelman, B. Jia, and T. Ma*. "Electrical and Structural Dual Function of Oxygen Vacancies for Promoting Electrochemical Capacitance in Tungsten Oxide", Small, 2020, 16, 2004709.
[68] J. Chen†, H. Li†, Z. Yu, C. Liu, Ziwen Yuan, C. Wang, G. Henkelman, L. Wei*, and Y. Chen*. "Octahedral Coordinated Trivalent Co Enriched Multimetal Oxygen-Evolution Catalysts", Advanced Energy Materials, 2020, 10, 2002593.
[67] Z. Ding, H. Li, Ge Yan, W. Yang*, Z. Gao, W. Ma, and L. Shaw. "Mechanism of Hydrogen Storage on Fe3B", Chemical Communications, 2020, 56, 14235.
[66] H. Li, C. Yan, H. Guo, K. Shin, S. M. Humphrey*, C. J. Werth*, and G. Henkelman*. "CuxIr1-x Nanoalloy Catalysts Achieve Near 100% Selectivity for Aqueous Nitrite Reduction to NH3", ACS Catalysis, 2020, 10, 7915.
[65] J. Chen†, H. Li†, C. Fan, Q. Meng, X. Qiu*, Y. Tang*, G. Fu*, and T. Ma*. "Dual Single Atomic Ni-N4 and Fe-N4 Sites Constructing Janus Hollow Graphene for Selective Oxygen Electrocatalysis", Advanced Materials, 2020, 32, 2003134 (ESI Hot & Highly Cited Paper).
[64] H Li, S. Xu, M. Wang, Z. Chen, F. Ji, K. Cheng, Z. Gao, Z. Ding, and W. Yang*. "Computational Design of (100) Alloy Surfaces for the Hydrogen Evolution Reaction", Journal of Materials Chemistry A, 2020, 8, 17987 (Editor’s Choice & Cover Article).
[63] K. Kawashima, C. Cao, H. Li, R. M·rquez-Montes, B. Wygant, Y. Son, J. Guerrera, G. Henkelman, and C. B. Mullins*. "Evaluation of a V8C7 Anode for Oxygen Evolution in Alkaline Media: Unusual Morphological Behavior", ACS Sustainable Chemistry & Engineering, 2020, 8, 14101.
[62] J. Xu, A. Avellana, H. Li, E. A. Clark, G. Henkelman, R. Kaegie, and G. V. Lowry*. "Iron and Sulfur Precursors Affect Crystalline Structure, Speciation, and Reactivity of Sulfidized Nanoscale Zerovalent Iron", Environmental Science & Technology, 2020, 54, 13294.
[61] J. Chen, H. Li, C. Liu, Z. Yu, C. Wang, Q. Huang, Z. Yuan, Z. Pei, X. Liao, G. Henkelman, Y. Chen*, and L. Wei*. "Catalytic Activity Atlas of Ternary Co-Fe-V Metal Oxides for Oxygen Evolution Reaction", Journal of Materials Chemistry A, 2020, 8, 15951 (Featured Article).
[60] Y. Zeng†, H. Li†, Y. Xia,* K. Yin, Y. Wei, L. Wang, M. Liu, X. Liu,* and S. Luo*. "Co3O4 Nanocrystals with Oxygen Vacancy-Rich and Highly Reactive (222) Facet on Carbon Nitride Scaffolds for Efficient Photocatalytic Oxygen Evolution", ACS Applied Materials & Interfaces, 2020, 12, 44608.
[59] J. P. Troutman, H. Li, A. M. Haddix, B. A. Kienzle, G. Henkelman*, S. M. Humphrey*, and C. J. Werth*. "PdAg Alloy Nanocatalysts: Toward Economically Viable Nitrite Reduction in Drinking Water", ACS Catalysis, 2020, 10, 7979.
[58] Z. Cao, J. Xu*, H. Li, T. Ma, L. Lou, G. Henkelman, and X. Xu. "Dechlorination and Defluorination Capability of Sulfidized Nanoscale Zerovalent Iron with Suppressed Water Reactivity", Chemical Engineering Journal, 2020. 400, 125900.
[57] G. Xu†, H. Li†, A. S. R. Bati, M. Bat-Erdene, M. J. Nine, D. Losic, H. Huang, Y. Chen, J. G. Shapter, M. Batmunkh*, and T. Ma*. "Nitrogen-Doped Phosphorene for Electrocatalytic Ammonia Synthesis ", Journal of Materials Chemistry A, 2020, 8, 15875 (Featured Article).
[56] L. Li, H. Li, I. Seymour, L. Kozoil, and G. Henkelman*. "Pair-distribution-function Guided Optimization of Fingerprints for Atom-centered Neural Network Potentials", Journal of Chemical Physics, 2020, 152, 224102.
[55] N. Tan, H. Li, Z. Ding, K. Wei*, W. Ma*, D. Wu, and S. Han. "Hydrogen generation during the purification of metallurgical-grade silicon", International Journal of Hydrogen Energy, 2020, 46, 23406.
[54] H. Li and Z. Ding. "Hydrogen Coverage Dependent C=C Hydrogenation Activity on Rh(111)", Chemical Physics Letters, 2020, 746, 137287.
[53] Y. Piao, Q. Jiang, H. Li, J. Liang, W. Liu*, C. Pham-Huu, Y. Liu*, and F. Wang*. "Identify Zr Promotion Effects in Atomic Scale for Co-based Catalysts in Fischer-Tropsch Synthesis", ACS Catalysis, 2020, 10, 7894 (Cover Article).
[52] Z. Cao, H. Li, X. Xu, and J. Xu*. "Correlating Surface Chemistry and Hydrophobicity of Sulfidized Nanoscale Zerovalent Iron with Its Reactivity and Selectivity for Denitration and Dechlorination", Chemical Engineering Journal, 2020, 394, 124786.
[51] H. Guo†, J. Trindell†, H. Li†, D. Fernandez, S. M. Humphrey*, G. Henkelman*, and R. M. Crooks*. "Testing the Predictive Power of Theory for PdxIr(100‒x) Alloy Nanoparticles for the Oxygen Reduction Reaction", Journal of Materials Chemistry A, 2020, 8, 8421.
[50] Z. Zhang, S.-Y. Pan, H. Li, J. Cai, A. G. Olabi,* E. J. Anthony,* and V. Manovic. "Recent Advances in Carbon Dioxide Utilization", Renewable & Sustainable Energy Reviews, 2020, 125. 109799 (ESI Highly Cited Paper).
[49] J. Xu, A. Avellan, H. Li, X. Liu, Z. Lou, Z. Cao, Y. Wang, X. Xu, R. Kaegi, G. Henkelman, and G. V. Lowry*. "Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron", Advanced Materials, 2020, 32, 1906910.
[48]  L. Wei*, H. Li, J. Chen, Z. Yuan, Q. Huang, X. Liao, G. Henkelman, and Y. Chen*. "Thiocyanate Modified Silver Nanofoam for Efficient CO2 Reduction to CO", ACS Catalysis, 2020, 10, 1444.
[47] Z. Ding, H. Li, and L. Shaw*. "New Insights into the Solid-State Hydrogen Storage of Nanostructured LiBH4-MgH2 System", Chemical Engineering Journal. 2020, 385, 123856 (ESI Highly Cited).
[46] H. Li, S. Guo, K. Shin, M. S. Wong*, and G. Henkelman*."Design of a Pd-Au Nitrite Reduction Catalyst by Identifying and Optimizing Active Ensembles", ACS Catalysis, 2019, 9, 7957 (2020 AIChE Best Fundamental Paper Award, Link; ESI Hot & Highly Cited Paper).
[45] H. Li*, W. Chai, and G. Henkelman*. "Selectivity for Ethanol Partial Oxidation: The Unique Chemistry of Single-Atom Alloy Catalysts on Au, Ag, and Cu (111)", Journal of Materials Chemistry A, 2019, 7, 23868 (Featured Article).
[44] B. Yu†, H. Li†, J. White, Y. Fu, G. Henkelman, H. Yu*, Z. Chen*, and T. Ma*, "Tuning the Catalytic Preference of Ruthenium Catalysts for Nitrogen Reduction by Atomic Dispersion", Advanced Functional Materials, 2019, 30, 1905665.
[43] E. Evans†, H. Li†, S, Han, G. Henkelman, and C. B. Mullins*. "Oxidative Cross-Esterification and Related Pathways of Co-Adsorbed Oxygen and Ethanol on Pd-Au", ACS Catalysis, 2019, 9, 5416.
[42] H. Guo, H. Li, D. Fernandez, S. Willis, K. Jarvis, G. Henkelman*, and S. M. Humphrey*. "Stabilizer-Free CuIr Alloy Nanoparticle Catalysts", Chemistry of Materials, 2019, 31, 10225.
[41] H. Guo, Z. Fang, H. Li, D. Fernandez, G. Henkelman*, S. M. Humphrey*, and G. Yu*. "Rational Design of Rhodium–Iridium Alloy Nanoparticles as Highly Active Catalysts for Acidic Oxygen Evolution", ACS Nano, 2019, 13, 13225 (ESI Highly Cited).
[40] Y. Zeng†, H. Li†, J. Luo*, J. Yuan, L. Wang, C. Liu, Y. Xia, M. Liu, S. Luo, T. Cai, S. Liu, and J. C. Crittenden. "Sea-urchin-structure g-C3N4 with narrow bandgap (~2.0 eV) for efficient overall water splitting under visible light irradiation", Applied Catalysis B: Environmental, 2019, 249, 275.
[39] H. Li, K. Shin, and G. Henkelman*. "Effects of Ensembles, Ligand, and Strain on Adsorbate Binding to Alloy Surfaces", Journal of Chemical Physics, 2018, 149, 174705 (Editor’s Pick; ESI Hot & Highly Cited Paper; 2018-2019 The Most Cited Paper in JCP).
[38] H. Li, D. Yan, Z. Zhang*, and E. Lichtfouse. "Prediction of CO2 Absorption By Physical Solvents Using a Chemoinformatics-Based Machine Learning Model", Environmental Chemistry Letters, 2019, 17, 1397.
[37] Z. Zhou, Z. Yuan, S. Li, H. Li, J. Chen, Y. Wang, Q. Huang, C. Wang, H. E. Karahan, G. Henkelman, X. Liao, W. Li*, and Y. Chen*. "Big to Small: Ultrafine Mo2C Particles Derived from Giant Polyoxomolybdate Clusters for Hydrogen Evolution Reaction", Small, 2019, 15, 1900358.
[36] Z. Gao*, A. Li*, X. Li, X. Liu, C. Ma, J. Yang, W. Yang, and H. Li. "The Adsorption and Activation of Oxygen Molecular on Nickel Clusters Doped Graphene-Based Support by DFT", Molecular Catalysis, 2019, 477, 110547.
[35] H. Li, E. Evans, C. B. Mullins*, and G. Henkelman*. "Ethanol Decomposition on Pd-Au Alloy Catalysts", Journal of Physical Chemistry C, 2018, 122, 22024.
[34] H. Li and Z. Zhang*, "Mining the Intrinsic Trends of CO2 Solubility in Blended Solutions", Journal of CO2 Utilization, 2018, 26, 496.
[33] H. Li*, Z. Zhang*, and Z. Liu, "Non-Monotonic Trends of Hydrogen Adsorption on Single Atom Doped g-C3N4", Catalysts, 2019, 9, 84.
[32] Y. Liu†, H. Li†, W. Cen, J. Li*, Z. Wang, and G. Henkelman*. "Computational Study of Supported Cu-Based Bimetallic Nanoclusters for CO Oxidation", Physical Chemistry Chemical Physics, 2018, 20, 7508.
[31] H. Li*, Z. Zhang*, Y. Liu, W. Cen, and X. Luo, "Functional Group Effects on the HOMO−LUMO Gap of g-C3N4", Nanomaterials, 2018, 8, 589.
[30] H. Guo, H. Li, K. Javis, H. Wan, P. Kunal, S. G. Dunning, Y. Liu, G. Henkelman*, and S. M. Humphrey*. "Microwave-Assisted Synthesis of Classically Immiscible Ag-Ir Alloy Nanoparticle Catalysts", ACS Catalysis, 2018, 8, 11386.
[29] G. Piburn, H. Li, P. Kunal, G. Henkelman*, and S. M. Humphrey*. "Rapid Synthesis of Rhodium-Palladium Alloy Nanocatalysts", ChemCatChem, 2018, 10, 329 (ESI Highly Cited).
[28] Z. Zhang†, H. Li*,†, X. Chang, Z. Pan, and X. Luo. "Machine Learning Predictive Framework for CO2 Thermodynamic Properties in Solution", Journal of CO2 Utilization, 2018, 26, 152.
[27] H. Li, L. Luo, P. Kunal, C. S. Bonifacio, Z. Duan, J. C. Yang*, S. M. Humphrey*, R. M. Crooks*, and G. Henkelman*. "Oxygen Reduction Reaction on Classically Immiscible Bimetallics: A Case Study of RhAu", Journal of Physical Chemistry C, 2018, 122, 2712 (ESI Highly Cited).
[26] L. Luo, Z. Duan, H. Li, J. Kim, G. Henkelman*, and R. Crooks*. "Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation", Journal of the American Chemical Society, 2017, 139, 5538.
[25] H. Li and G. Henkelman*. "Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts", Journal of Physical Chemistry C, 2017, 121, 27504.
[24] E. Evans†, H. Li†, W. Y. Yu, G. M. Mullen, G. Henkelman, and C. B. Mullins*. "Mechanistic Insights on Ethanol Dehydrogenation on Pd-Au Model Catalysts: A Combined Experimental and DFT Study", Physical Chemistry Chemical Physics, 2017, 19, 30578.
[23] H. Li*, Z. Zhang*, and Z. Liu. "Application of Artificial Neural Networks for Catalysis: A Review", Catalysts, 2017, 7, 36 (Invited Review).
[22] S. Seraj, P. Kunal, H. Li, G. Henkelman*, S. M. Humphrey*, and C. J. Werth*. "PdAu Alloy Nanoparticle Catalysts: Effective Candidates for Nitrite Reduction in Water", ACS Catalysis, 2017, 7, 3268.
[21]  S. House, C. Bonifacio, J. Timoshenko, P. Kunal, H. Wan, Z. Duan, H. Li, J. C. Yang, A. I. Frenkel, S. Humphrey, R. M. Crooks, and G. Henkelman. "Computationally Assisted STEM and EXAFS Characterization of Tunable Rh/Au and Rh/Ag Bimetallic Nanoparticle Catalysts", Microscopy & Microanalysis, 2017, 23, 2030.
[20] P. Kunal, H. Li, B. L. Dewing, L. Zhang, K. Jarvis, G. Henkelman*, and S. M. Humphrey*. "Microwave-Assisted Synthesis of PdxAu100‒x Alloy Nanoparticles: A Combined Experimental and Theoretical Assessment of Synthetic and Compositional Effects upon Catalytic Reactivity", ACS Catalysis, 2016, 6, 4882.
Research as Data-Mining Analyst (2013-2018):
[19] H. Li*, Z. Liu, K. Liu, and Z. Zhang. "Predictive Power of Machine Learning for Optimizing Solar Water Heater Performance: The Potential Application of High-Throughput Screening" International Journal of Photoenergy, 2017, 4194251.
[18] H. Li and Z. Liu, Book Chapter: "Performance Prediction and Optimization of Solar Water Heater via a Knowledge-Based Machine Learning Method", Chapter 2, Handbook of Research on Power and Energy System Optimization, IGI Global, 2018, 55.
[17]  ​Z. Liu, K. Cheng, H. Li*, G. Cao, W. Di, and Y. Shi, "Exploring the Potential Relationship between Indoor Air Quality and the Concentration of Airborne Culturable Fungi: A Combined Experimental and Neural Network Modeling Study", Environmental Science and Pollution Research, 2018, 25, 3510 (ESI Hot & Highly Cited Paper).
[16]  ​Z. Liu†, H. Li*,†, and G. Cao*, "A Quick Estimation Model for Indoor Bacterial Content: An Application of Machine Learning", International Journal of Environmental Research and Public Health, 2017, 14, 857.
[15]  ​Z. Zhang*, J. Cai, F. Chen, H. Li, W. Zhang and W. Qi, "Progress in Enhancement of CO2 Absorption by Nanofluids: A Mini Review of Mechanisms and Current Status", Renewable Energy, 2018, 118, 527 (ESI Hot & Highly Cited Paper; Awarded as 2018 Top 100 Most Influential Papers by Chinese Scholars).
[14]  ​Z. Liu*, H. Li†, K. Liu, and X. Zhang. "Design of High-Performance Water-in-glass Evacuated Tube Solar Water Heaters by a High-Throughput Screening Based on Machine Learning: A Combined Modeling and Experimental Study" Solar Energy, 2017, 142, 61 (ESI Hot & Highly Cited Paper).
Research Conducted Prior to 2016 (Undergraduate Researcher):
[13]  ​H. Li, X. Tang, R. Wang, F. Lin*, Z. Liu, and K. Cheng, “Comparative Study on Theoretical and Machine Learning Methods for Acquiring Compressed Liquid Densities of 1,1,1,2,3,3,3-Heptafluoropropane (R227ea) via Song and Mason Equation, Support Vector Machine, and Artificial Neural Networks”, Applied Sciences, 2016, 6, 25.
[12]  ​ Z. Liu*,†, H. Li†, X. Zhang, G. Jin, and K. Cheng. "Novel Method for Measuring the Heat Collection Rate and Heat Loss Coefficient of Water-in-Glass Evacuated Tube Solar Water Heaters Based on Artificial Neural Networks and Support Vector Machine", Energies, 2015, 8, 8814.
[11]  ​Z. Liu*, Z. Zhu, Y. Zhu, W. Xu, and H. Li. "Investigation of Dust Loading and Culturable Microorganisms of HVAC Systems in 24 Office Buildings in Beijing", Energy and Buildings, 2015, 103, 166.
[10]  ​Z. Liu*, K. Liu, H. Li, X. Zhang, G. Jin, and K. Cheng. "Artificial Neural Networks-Based Software for Measuring Heat Collection Rate and Heat Loss Coefficient of Water-in-Glass Evacuated Tube Solar Water Heaters", PloS one, 2015, 10, 0143624.
[9]  ​Z. Liu*,†, H. Li†, X. Tang, X. Zhang, F. Lin, and K. Cheng. "Extreme Learning Machine: A New Alternative for Measuring Heat Collection Rate and Heat Loss Coefficient of Water-in-Glass Evacuated Tube Solar Water Heaters" SpringerPlus, 2016.
[8] H. Li, F. Chen, K. Cheng, Z. Zhao, and D. Yang*, "Prediction of Zeta Potential of Decomposed Peat via Machine Learning: Comparative Study of Support Vector Machine and Artificial Neural Networks", International Journal of Electrochemical Science, 2015, 10, 6044.
[7] F. Chen, H. Li, Z. Xu, S. Hou, and D. Yang*, "User-Friendly Optimization Approach of Fed-Batch Fermentation Conditions for the Production of Iturin A Using Artificial Neural Networks and Support Vector Machine", Electronic Journal of Biotechnology 2015, 18, 273.
[6] H. Li, S. Yang, W. Zhao, Z. Xu, S. Zhao, and X. Liu, "Prediction of the Physicochemical Properties of Woody Biomass Using Linear Prediction and Artificial Neural Networks." Energy Sources, Part A: Recovery, Utilization, and Environmental Effects, 2016, 38, 1569.
[5] W. Zhao, J. Yu, S. Ren, X. Wei, F. Qiu, P. Li, H. Li, Y. Zhou, C. Yin, A. Chen, H. Li, L. Zhang, J. Zhu, Y. Ren*, and K. Lau*. "Probing the Reactivity of Microhydrated α-Nucleophile in the Anionic Gas-phase SN2 Reaction" Journal of Computational Chemistry, 2015, 38, 844.
[4] H. Li, D. Yang, F. Chen, Y. Zhou, and Z. Xiu, "Application of Artificial Neural Networks in Predicting Abrasion Resistance of Solution Polymerized Styrene-Butadiene Rubber Based Composites" Electronics, Computer and Applications, 2014 IEEE Workshop on. IEEE, 2014, 581.
[3] H. Li, W. Leng, Y. Zhou, F. Chen, Z. Xiu, and D. Yang*, "Evaluation Models for Soil Nutrient Based on Support Vector Machine and Artificial Neural Networks", The Scientific World Journal, 2014, 478569.
[2] H. Li, Y. Yang, S. Yang, A. Chen, and D. Yang, "Infrared Spectroscopic Study on the Modified Mechanism of Aluminum-Impregnated Bone Charcoal”, Journal of Spectroscopy, 2014, 671956.
[1] D. Yang*, H. Li, C. Cao, F. Chen, Y. Zhou, and Z. Xiu, "Analysis of the Oil Content of Rapeseed Using Artificial Neural Networks Based on Near Infrared Spectral Data", Journal of Spectroscopy, 2014, 901310.