Publications
Publication Summary
Since 2014, we have published 137 refereed articles. Total citations > 5400, h-index = 43. Google Scholar; ResearchGate
Publication Highlights
Published in leading journals incl.: Nature Catal. (×1), Nature Commun. (×2), J. Am. Chem. Soc. (×2), ACS Catal., (×11), Adv. Mater. (×2), Energy Environ. Sci. (×2), J. Mater. Chem. A (×10), Small (×7), J. Chem. Phys. (×5), ACS Nano (×2), ACS Energy Lett. (×1), Adv. Energy Mater. (×2), Adv. Funct. Mater. (×2), Chem. Mater. (×1), J. Phys. Chem. Lett. (×1), Commun. Chem. (×1), J. Catal. (×1), Nano Energy (×1), J. Phys. Chem. C (×5), Phys. Chem. Chem. Phys. (×4), Environ. Sci. Technol. (×2), Appl. Catal. B-Environ. (×2), Chem. Eng. J. (×3), ACS Appl. Mater. Inter. (×2), Acc. Mater. Res. (×1), Small Methods (×2), ChemCatChem (×2), ACS Sustain. Chem. Eng. (×1), Environ. Sci. Nano (×2), Chem. Commun. (×2), Nanoscale (×1), J. CO2 Util. (×2), Energy Storage Mater. (×1), Dalton Trans. (×1), ChemPhysChem (×1), Coord, Chem. Rev. (×1), Renew. Sust. Energ. Rev. (×1), Chin. J. Catal. (×1), Fuel (×1), J. Energy Chem. (×1), Chem. Eur. J. (×2), Mater. Today Energy (×1), J. Environ. Chem. Eng. (×1), J. Colloid Interface Sci. (×1), J. Mater. Sci. Technol. (×1), Inorg. Chem. Front. (×1), etc. 7 Cover Articles, 6 ESI Hot Papers, and 15 ESI Highly Cited Papers.
Since 2014, we have published 137 refereed articles. Total citations > 5400, h-index = 43. Google Scholar; ResearchGate
Publication Highlights
Published in leading journals incl.: Nature Catal. (×1), Nature Commun. (×2), J. Am. Chem. Soc. (×2), ACS Catal., (×11), Adv. Mater. (×2), Energy Environ. Sci. (×2), J. Mater. Chem. A (×10), Small (×7), J. Chem. Phys. (×5), ACS Nano (×2), ACS Energy Lett. (×1), Adv. Energy Mater. (×2), Adv. Funct. Mater. (×2), Chem. Mater. (×1), J. Phys. Chem. Lett. (×1), Commun. Chem. (×1), J. Catal. (×1), Nano Energy (×1), J. Phys. Chem. C (×5), Phys. Chem. Chem. Phys. (×4), Environ. Sci. Technol. (×2), Appl. Catal. B-Environ. (×2), Chem. Eng. J. (×3), ACS Appl. Mater. Inter. (×2), Acc. Mater. Res. (×1), Small Methods (×2), ChemCatChem (×2), ACS Sustain. Chem. Eng. (×1), Environ. Sci. Nano (×2), Chem. Commun. (×2), Nanoscale (×1), J. CO2 Util. (×2), Energy Storage Mater. (×1), Dalton Trans. (×1), ChemPhysChem (×1), Coord, Chem. Rev. (×1), Renew. Sust. Energ. Rev. (×1), Chin. J. Catal. (×1), Fuel (×1), J. Energy Chem. (×1), Chem. Eur. J. (×2), Mater. Today Energy (×1), J. Environ. Chem. Eng. (×1), J. Colloid Interface Sci. (×1), J. Mater. Sci. Technol. (×1), Inorg. Chem. Front. (×1), etc. 7 Cover Articles, 6 ESI Hot Papers, and 15 ESI Highly Cited Papers.
Publication List (including under-review papers; †: equally contributed; *: corresponding author)
2023 (Under Review)
[148] 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" Under Review, 2023.
[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", Under Review, 2023.
[146] 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", Under Review, 2023.
[145] 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", Under Review, 2023.
[144] R. Yang, W. Zhang, Y. Zhang, Y. Fan, R. Zhu*, J. Jiang, L. Mei, Z. Ren, X. He, J. Hu, Z. Chen, Q. Lu,* H. Xiong, H. Li*, X. C. Zeng*, and Z. Zeng*, "Dual-stimulation via Highly-dispersed-Ni Atoms and O3 for Boosting Room-temperature-catalytic-oxidation Performance of MnO2", Under Review, 2023.
[143] C. Wu, R. Lyu, W. Xiong*, H. Li*, "A Novel Synthesis of Carbon Foam@Fe2O3 Nanoparticles via Hydrolysis-driven Emulsion Polymerization" 2023, Under Review.
[142] 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", Under Review, 2023.
[141] W. Yang*, L. Chen, B. Zhou, Z. Jia, Y. Liu, H. Li*, and Z. Gao*, "NO Oxidation using H2O2 at Single-Atom Iron Catalyst", 2023, Under Review.
[140] M. Hao, J. Bai, Y. Zhao, J. Liang, H. Guo, C. Yan, K. Cui, W. Yang, H. Li*, and Fei Wang*, "xxxx Catalysts for Thermal Nitrite Reduction Toward 100% NH3 Selectivity", 2022, Under Review.
[139] J. Li, H. Li*, H. Zhu, T. Zhang, Y. Gu, Z. Wu, S. Huang, D. Akinwande, M. Terrones, J. M. Redwing, and Y. Zheng*, "Light-driven C-H Bond Activation Mediated by 2D Transition Metal Dichalcogenides", 2022, Under Review.
[138] 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", 2023, Under Review.
2023
[137] 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, In Press (Invited Review).
[136] 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 Manuscript)
[135] 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, In Press.
[134] 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, In Press.
[133] 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.
[132] C. Liu, H. Zheng, T. Wang, X. Zhang, Z. Guo*, and H. Li*, "Efficient Asymmetrical Silicon-Metal Dimer Electrocatalysts for Nitrogen Reduction Reaction", Revision Submitted to Physical Chemistry Chemical Physics, 2023.
[131] 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, In Press.
[130] 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).
[129] 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.
[128] 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).
[127] 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
[126] 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.
[125] 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).
[124] 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.
[123] 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.
[122] 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.
[121] 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, 2201631.
[120] 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.
[119] Y. Zhang, R. Yang, H. Li*, and Z. Zeng*, "Boosting Electrocatalytic Reduction of CO2 to HCOOH over Ni Embedded WTe2", Small, 2022, 18, 2203759.
[118] 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.
[117] 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.
[116] 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).
[115] 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.
[114] 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).
[113] 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.
[112] 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.
[111] 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.
[110] 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.
[109] 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.
[108] 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.
[107] 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.
[106] 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.
[105] 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.
[104] 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.
[103] 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.
[102] Y. Liu, C. Xu, W. Cen, and H. Li*. "Design Strategy of Bifunctional Catalysts for CO Oxidation", Fuel, 2022, 320, 123909.
[101] 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.
[100] 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.
[99] 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.
[98] 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).
[97] 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).
[96] 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
[95] 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).
[94] 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.).
[93] 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).
[92] H. Li, A. Cao, and J. K. Nørskov*. "Understanding Trends in Ethylene Epoxidation on Group IB Metals", ACS Catalysis, 2021, 11, 12052.
[91] 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.
[90] 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.
[89] 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.
[88] 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.
[87] 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).
[86] 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).
[85] 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.
[84] 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.
[83] 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.
[82] 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.
[81] 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.
[80] 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).
[79] 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.
[78] 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).
[77] C. Liu†, H. Li†, J. Chen, Z. Yu, Q. Ru, G. Henkelman, Y. Chen*, and L. Wei*. "3d Transition-Metal-Mediated Columbites as an Efficient Catalyst for Eectrosynthesis of H2O2", Small, 2021, 17, 2007249.
[76] 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.
[75] 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.
[74] 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).
[73] 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.
[72] 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.
[71] 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.
[70] 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.
[69] 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.
[68] 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.
[67] 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.
[66] 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).
[65] 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).
[64] 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.
[63] 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.
[62] 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).
[61] 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.
[60] 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.
[59] 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.
[58] 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).
[57] 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.
[56] 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.
[55] H. Li and Z. Ding. "Hydrogen Coverage Dependent C=C Hydrogenation Activity on Rh(111)", Chemical Physics Letters, 2020, 746, 137287.
[54] 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).
[53] 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.
[52] 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.
[51] 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).
[50] 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.
[49] 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.
[48] 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).
[47] 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).
[46] 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).
[45] 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.
[44] 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.
[43] 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.
[42] 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).
[41] 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.
[40] 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).
[39] 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.
[38] H. Li*, Z. Zhang*, and Z.-Z. Zhao. "Data-Mining for Processes in Chemistry, Materials, and Engineering", Processes, 2019, 7, 151 (Invited Feature Discussion).
[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.
2023 (Under Review)
[148] 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" Under Review, 2023.
[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", Under Review, 2023.
[146] 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", Under Review, 2023.
[145] 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", Under Review, 2023.
[144] R. Yang, W. Zhang, Y. Zhang, Y. Fan, R. Zhu*, J. Jiang, L. Mei, Z. Ren, X. He, J. Hu, Z. Chen, Q. Lu,* H. Xiong, H. Li*, X. C. Zeng*, and Z. Zeng*, "Dual-stimulation via Highly-dispersed-Ni Atoms and O3 for Boosting Room-temperature-catalytic-oxidation Performance of MnO2", Under Review, 2023.
[143] C. Wu, R. Lyu, W. Xiong*, H. Li*, "A Novel Synthesis of Carbon Foam@Fe2O3 Nanoparticles via Hydrolysis-driven Emulsion Polymerization" 2023, Under Review.
[142] 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", Under Review, 2023.
[141] W. Yang*, L. Chen, B. Zhou, Z. Jia, Y. Liu, H. Li*, and Z. Gao*, "NO Oxidation using H2O2 at Single-Atom Iron Catalyst", 2023, Under Review.
[140] M. Hao, J. Bai, Y. Zhao, J. Liang, H. Guo, C. Yan, K. Cui, W. Yang, H. Li*, and Fei Wang*, "xxxx Catalysts for Thermal Nitrite Reduction Toward 100% NH3 Selectivity", 2022, Under Review.
[139] J. Li, H. Li*, H. Zhu, T. Zhang, Y. Gu, Z. Wu, S. Huang, D. Akinwande, M. Terrones, J. M. Redwing, and Y. Zheng*, "Light-driven C-H Bond Activation Mediated by 2D Transition Metal Dichalcogenides", 2022, Under Review.
[138] 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", 2023, Under Review.
2023
[137] 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, In Press (Invited Review).
[136] 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 Manuscript)
[135] 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, In Press.
[134] 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, In Press.
[133] 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.
[132] C. Liu, H. Zheng, T. Wang, X. Zhang, Z. Guo*, and H. Li*, "Efficient Asymmetrical Silicon-Metal Dimer Electrocatalysts for Nitrogen Reduction Reaction", Revision Submitted to Physical Chemistry Chemical Physics, 2023.
[131] 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, In Press.
[130] 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).
[129] 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.
[128] 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).
[127] 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
[126] 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.
[125] 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).
[124] 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.
[123] 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.
[122] 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.
[121] 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, 2201631.
[120] 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.
[119] Y. Zhang, R. Yang, H. Li*, and Z. Zeng*, "Boosting Electrocatalytic Reduction of CO2 to HCOOH over Ni Embedded WTe2", Small, 2022, 18, 2203759.
[118] 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.
[117] 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.
[116] 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).
[115] 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.
[114] 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).
[113] 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.
[112] 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.
[111] 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.
[110] 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.
[109] 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.
[108] 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.
[107] 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.
[106] 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.
[105] 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.
[104] 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.
[103] 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.
[102] Y. Liu, C. Xu, W. Cen, and H. Li*. "Design Strategy of Bifunctional Catalysts for CO Oxidation", Fuel, 2022, 320, 123909.
[101] 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.
[100] 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.
[99] 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.
[98] 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).
[97] 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).
[96] 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
[95] 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).
[94] 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.).
[93] 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).
[92] H. Li, A. Cao, and J. K. Nørskov*. "Understanding Trends in Ethylene Epoxidation on Group IB Metals", ACS Catalysis, 2021, 11, 12052.
[91] 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.
[90] 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.
[89] 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.
[88] 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.
[87] 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).
[86] 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).
[85] 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.
[84] 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.
[83] 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.
[82] 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.
[81] 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.
[80] 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).
[79] 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.
[78] 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).
[77] C. Liu†, H. Li†, J. Chen, Z. Yu, Q. Ru, G. Henkelman, Y. Chen*, and L. Wei*. "3d Transition-Metal-Mediated Columbites as an Efficient Catalyst for Eectrosynthesis of H2O2", Small, 2021, 17, 2007249.
[76] 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.
[75] 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.
[74] 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).
[73] 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.
[72] 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.
[71] 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.
[70] 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.
[69] 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.
[68] 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.
[67] 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.
[66] 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).
[65] 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).
[64] 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.
[63] 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.
[62] 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).
[61] 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.
[60] 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.
[59] 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.
[58] 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).
[57] 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.
[56] 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.
[55] H. Li and Z. Ding. "Hydrogen Coverage Dependent C=C Hydrogenation Activity on Rh(111)", Chemical Physics Letters, 2020, 746, 137287.
[54] 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).
[53] 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.
[52] 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.
[51] 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).
[50] 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.
[49] 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.
[48] 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).
[47] 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).
[46] 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).
[45] 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.
[44] 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.
[43] 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.
[42] 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).
[41] 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.
[40] 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).
[39] 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.
[38] H. Li*, Z. Zhang*, and Z.-Z. Zhao. "Data-Mining for Processes in Chemistry, Materials, and Engineering", Processes, 2019, 7, 151 (Invited Feature Discussion).
[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.
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[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.
