Welcome to the Digital Catalysis Lab (DigCat), Hao Li Lab!
We recently launched the digital battery (DigBat) direction
1) Catalysis & materials theory 2) AI-based computational methods 3) Design high-performance catalysts
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4) Mathematics framework, user-friendly package and database for catalyst, battery, and hydrogen storage
Group News (Twitter)
02 May 2025
Our invited Perspective "Challenges and Breakthroughs in Single-Atom Catalysts for Electrocatalytic Nitrate Reduction to Ammonia" is published in ACS Sustainable Chemistry & Engineering! Find out more: Link.
02 May 2025
Our work "Data-driven discovery of single-atom catalysts for CO2 reduction considering the pH-dependency at the reversible hydrogen electrode scale" is published in Journal of Chemical Physics, and is selected as the Editor's Pick! Find out more: Link.
March-April 2025
Hao was invited to provide two Plenary Talks, respectively for "The 6th Smart Energy Conference (20 March, Ningde, China)" (invited by the CATL) and "The 2nd International Forum on AI 4 Materials" (26 April, Taiyuan, China).
29 April 2025
Our work"A pH-dependent microkinetic modeling guided synthesis of porous dual-atom catalysts for efficient oxygen reduction in Zn-air barreries" is published in Energy & Environmental Science! Find out more: Link.
26 April 2025
Our invited review "Advancing electrocatalyst discovery through the lens of data science: State of the art and perspectives" is published in Journal of Catalysis! Find out more: Link.
18 April 2025
Our work "Unraveling the Complexity of Divalent Hydride Electrolytes in Solid-State Batteries via a Data-Driven Framework with Large Language Model" is published in Angewandte Chemie! Find out more: Link.
08 April 2025
We have another JSPS postdoc applicant approved! Dr. Daksh Devang Sha (from RMIT and CSIRO, Australia) will join our lab in August 2025 as the JSPS Postdoc Fellow! New Record - We have two JSPS postdoc candidates approved in the same year.
01 April 2025
Hao is officially the Full Professor & PI of Tohoku University!
01 April 2025
Our work "Hydrogen Binding Energy Is Insufficient for Describing Hydrogen Evolution on Single-Atom Catalysts" is published in Angewandte Chemie! Find out more: Link. Songbo, our 2nd year doctoral student, is the first author.
01 April 2025
Dr. Seonghoon Jang joined our lab as the Specially-Appointed Assistant Professor. Welcome!!
13 March 2025
We have another JSPS postdoc applicant approved! Dr. Milton Chai (currently postdoc in The University of Queensland, Australia) will join our lab in November 2025 as the JSPS Postdoc Fellow!
09 March 2025
Our group members won four JSPS KAKENHI grant projects at the same time!
03-06 March 2025
Hao was invited to provide five seminar talks in the universities at Sichuan, including Sichuan University.
22 February 2025
Our new catalyst design work, "Rational Design of Precatalysts and Controlled Evolution of Catalyst-Electrolyte Interface for Efficient Hydrogen Production" is published in Nature Communications! Find out more: Link.
10 February 2025
Our new catalysis theory work, "Why Do Weak-Binding M-N-C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?" is published in JACS! Find out more: Link.
07 February 2025
Our new catalysis theory work, "Electrochemical CO2 Reduction on SnO: Insights into C1 Product Dynamic Distribution and Reaction Mechanism", is published in ACS Catalysis! Find out more: Link.
03 February 2025
Prof. Albana Marchesini (National University of Litoral, Argentina) joined our lab as the Visiting Professor. Welcome!!
31 January 2025
Our new work "W-Mediated Electron Accumulation in Ru-O-W Motifs Enables Ultra-Stable Oxygen Evolution Reaction in Acid" is published in Angewandte Chemie International Edition! Find out more: Link.
29 January 2025
Hao is invited to provide a talk in the WPI-I2CNER Annual Symposium at Kyushu University.
15 January 2025
Hao is invited to provide a (remote) Keynote talk in the SGEST2025 (Thailand).
12 January 2025
Hao is invited to provide a Keynote talk in the 2025 International Conference on Hydrogen Energy and Fuel Cells.
10 January 2024
Our new work "Well-Defined PtCo@Pt Core-Shell Nanodendrite Electrocatalyst for Highly Durable Oxygen Reduction Reaction" is published in Small! Find out more: Link.
09 January 2024
Our new work "Exceptinally Low-Coordinated Bismuth-Oxygen Vacancy Defect Clusters for Generating Black In2O3 Photocatalysts with Superb CO2 Reduction Performance" is published in ACS Catalysis! Find out more: Link.
06 January 2025
Hao, Di, and Fangling are invited to provide special presentation in the 12th Webinar of the Journal of Materials Informatics!
31 December 2024
Our new work "Carbon Catalysts Derived From ZIF-8: Joule Heating vs. Furance Heating" is published in Carbon! Find out more: Link.
24 December 2024
Our new work "Synergistic Effects of Ruthenium and Zinc Active Sites Fine Tune the Electronic Structures of Augmented Electrocatalysis" is published in Advanced Functional Materials! Find out more: Link.
18 December 2024
Our new work "Divergent Activity Shifts of Tin-Based Catalysts for Electrochemical CO2 Reduction: pH-Dependent Behavior of SIngle-Atom Versus Polyatomic Structures" is published in Angewandte Chemie International Edition! Find out more: Link.
12 December 2024
Hao was invited to provide a Keynote talk in AMST2024, Australia.
02-10 December 2024
Hao was invited to provided seminar talks at the University of Technology Sydney and the University of Queensland.
26 November 2024
In collaboration with Prof. Yuan Chen (University of Sydney), we've won another Discovery Project grant from the Australian Research Council (ARC)! Hao serves as the project's co-PI. Link
24 November 2024
Three CSC students, Tingyu Lu, Xuan Wang, and Hanghui Liu joined our lab!
22 November 2024
Our invited Feature Article "Surface Coverage and Reconstruction Analyses Bridge the Correlation Between Structure and Activity for Electrocatalysis" is published in Chemical Communications! This paper reviews the importance of the surface coverage and reconstruction of electrocatalysts before analyzing the activity. Find out more: Link.
20 November 2024
Di won the Best Poster Award in the CRCGP-MSSP2024!
19 November 2024
Yuan won the JST-Spring Ph.D. Fellowship!
06 November 2024
Our work "Importing Atomic Rare-Earth Sites to Activate Lattice Oxygen of Spinel Oxides for Electrocatalytic Oxygen Evolution" is published in Angewandte Chemie International Edition! Find out more: Link.
06 November 2024
Hao was invited to provide a seminar talk at Oak Ridge National Laboratory of US.
01 November 2024
Our work "Carbon-Anchoring Synthesis of Pt1Ni1@Pt/C Core-Shell Catalysts for Stable Oxygen Reduction Reaction" is published in Nature Communications! Find out more: Link.
01 November 2024
Hao was invited to provide a seminar talk at the Vanderbilt University.
24 October 2024
Hao was invited to provide a seminar talk at the Michigan State University.
21 October 2024
Hao was invited to provide a seminar talk at the State University of New York at Buffalo.
19 October 2024
Hao's Google Scholar citation reaches 10,000!
10-16 October 2024
Hao was invited to provide a keynote talk in the US's largest AI for catalysis workshop (2024 AIMED HetCat) in Chicago, and also provide seminar talks in Purdue University and Illinois Institute of Technology.
21 September 2024
Hao is again recognized as the "Top 2% of the World's Most Highly Cited Scientists" by Stanford University and Elsevier publisher!
20 September 2024
Our work "Spin Manipulation of Heterogeneous Molecular Electrocatalysts by An Integrated Magnetic Field for Efficient Oxygen Redox Reactions" is published in Advanced Materials! Find out more: Link.
10 September 2024
Our DigCat 3.0 is released!! This new version contains >0.4 M experimental and >0.3 M computational catalysis data, together with the modules of large language model (LLM), AI ChatBot, on-the-fly pH-dependent microkinetic modeling, and on-the-fly machine learning force field generation. Find out more: www.digcat.org
05 September 2024
Our work "Er-Doping Enhances the Oxygen Evolution Performance of Cobalt Oxide in Acidic Medium" is published in ACS Catalysis, and is selected as Editors' Choice! Find out more: Link.
02 September 2024
Our work "Identifying Highly Active and Selective Cobalt X-ides for Electrocatalytic Hydrogenation of Quinoline" is published in Advanced Materials! Find out more: Link.
30 August 2024
Our work "Chromium Promotes Phase Transformation to Active Oxyhydroxide for Efficient Oxygen Evolution" is published in ACS Catalysis! Find out more: Link.
26 August 2024
Our work "Synergistic Sr Activation and Cr Buffering Effect on RuO2 Electronic Structures for Enhancing the Acidic Oxygen Evolution Reaction" is published in Nano Letters! Find out more: Link.
09 August 2024
Our work "Surface Structure Reformulation from CuO to Cu/Cu(OH)2 for Highly Efficient Nitrate Reduction to Ammonia" is published in Advanced Science! Find out more: Link.
07 August 2024
Our work "Lattice-Sulfur-Impregnated Zero-Valent Iron Crystals for Long-Term Metal Encapsulation" is published in Nature Sustainability! Find out more: Link.
06 August 2024
Our work "A Metal-Sulfur-Carbon Catalyst Mimicking the Two-Component Architecture of Nitrogenase" is published in Angewandte Chemie International Edition! Find out more: Link.
06 August 2024
Our work "Facet-Dependent Evolution of Active Components on Spinel Co3O4 for Electrochemical Ammonia Synthesis" is published in ACS Nano! Find out more: Link.
06 August 2024
Our work "Platinum-Ruthenium Bimetallic Nanoparticle Catalysts Synthesized via Direct Joule Heating for Methanol Fuel Cells" is published in Small! Find out more: Link.
01 August 2024
Three of our groupmates won the JSPS KAKENHI Start-Up Research Fund! Congratulations!!
21 July 2024
Our catalysis theory paper "Origin of the Activity of Electrochemical Ozone Production Over Rutile PbO2 Surfaces" is published in ChemSusChem! Find out more: Link.
16 July 2024
Researchers from the Framatome company from France and Japan visited our lab!
07 July 2024
Led by our collaborators from The University of Sydney, we won the Linkage Projects (LP) of Australian Research Council (ARC)! -- "Enable Sustainable Chemical Production by Multi-scale Electrode Engineering"! Link
02 July 2024
Our work "Light-Driven C-H Activation Mediated by 2D Transition Metal Dichalcogenides" is published in Nature Communications! Find out more: Link.
02 July 2024
Our work "Atomic Rare Earths Activate Direct O-O Coupling in Manganese Oxide Towards Electrocatalytic Oxygen Evolution" is published in Nano Energy! Find out more: Link.
28 Jun 2024
Assistant Professor Xue Jia received the title of "Prominent Research Fellow of Tohoku University"!!
09 Jun 2024
We derived the first model to predict the dehydrogenation performance of MgH2-based materials: "Picturing the Gap Between the Performance and US-DOE's Hydrogen Storage Target: A Data-Driven Model for MgH2 Dehydrogenation", not published in Angewandte Chemie International Edition! Find out more: Link.
01 Jun 2024
Our collaborative work with the teams in USYD, "Mapping Degradation of Iron-Nitrogen-Carbon Heterogeneous Molecular Catalysts with Electro-Donating/Withdrawing Substituents" is now published in ACS Catalysis! Find out more: Link.
08-16 May 2024
Hao is invited to provide keynote/seminar talks in Beijing University of Chemical Technology, Dalian University of Technology, 20th National Youth Catalysis Academic Conference (NYCC20) of the Chinese Chemical Society, Dalian Institute of Chemical Physics, 8th Asia-Pacific Conference on Ionic Liquids and Green Processes (APCIL-8), and Tsinghua University.
13 May 2024
Hao is officially the Associate Editor of Journal of Materials Informatics! Find out more: Link.
08 May 2024
Our invited paper "The Potential of Zero Change and Solvation Effects on Single-Atom M-N-C Catalysts for Oxygen Electrocatalysis" is now published in Journal of Materials Chemistry A! Find out more: Link.
05 May 2024
Our invited paper "Machine Learning Enabled Exploration of Multicomponent Metal Oxides for Catalyzing Oxygen Reduction in Alkaline Media" is now published in Journal of Materials Chemistry A! Find out more: Link.
26 April 2024
Our invited paper "Data Mining of Stable, Low-Cost Metal Oxides as Potential Electrocatalysts" is now published in Artificial Intelligence Chemistry! Find out more: Link.
25 April 2024
Our invited paper "Rational Design of Cost-Effective Metal-Doped ZrO2 for Oxygen Evolution Reaction" is now published in Nano-Micro Letters! Find out more: Link.
17 April 2024
Hao is invited to provide a seminar talk in University of California San Diego (UCSD)!
08 April 2024
Busy week! Hao is invited to provide two talks and two seminar discussions in CCS and the University of Science and Technology of China.
03 April 2024
Our paper "Benchmarking pH-Field Coupled Microkinetic Modeling Against Oxygen Reduction in Large-Scale Fe-Azaphthalocyanine Catalysts" is published in Chemical Science! Find out more: Link.
02 April 2024
Our paper "Origin of the Electrocatalytic Nitrogen Reduction Activity of Pristine Transition Metal Disfulfides: Critical Role of In Situ Generation of S Vacancy" is published in Journal of Materials Chemistry A! Find out more: Link.
29 March 2024
Our new methodology paper "Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH" is published in Langmuir! Find out more: Link.
21 March 2024
Hao is invited to provide a seminar talk in NIMS.
11 March 2024
Our invited paper "Dealing with the Big Data Challenges in AI for Thermoelectric Materials" is published in Science China Materials! Find out more: Link
05 March 2024
We successfully organized the DTU-AIMR Catalyst Workshop "Catalyst Design for a Greener Tomorrow". We were honored to have Prof. Jens K. Nørskov as the Plenary Speaker! Hao was the Chair of the workshop. Di and Heng also presented their interesting results.
28 February 2024
Hao is invited to provide a seminar talk at the Department of Chemistry, Wayne State University, Michigan, USA.
15 February 2024
Our work "Deciphering Structure-Activity Relationship Towards CO2 Electroreduction over SnO2 by A Standard Research Paradigm", is now published in Angewandte Chemie! Find out more: Link.
03 February 2024
Our work "Steering CO2 Electroreduction to C2+ Products via Enhancing Localized *CO Coverage and Local Pressure in Conical Cavity", is now published in Advanced Materials! Find out more: Link.
13 January 2024
Our work "Unraveling the pH-Dependent Oxygen Reduction Performance on Single-Atom Catalysts: From Single- to Dual Sabatier Optima", is now published in Journal of the American Chemical Society! Dr. Di Zhang, the Specially-Appointed Assistant Professor of our lab, is the first author. Find out more: Link.
07 January 2024
Our work "Active Machine Learning Model for the Dynamic Simulation and Growth Mechanisms of Carbon on Metal Surface", is now published in Nature Communications! Dr. Di Zhang, the Specially-Appointed Assistant Professor of our lab, is the first author. Find out more: Link.
13 December 2023
Hao is invited to provide two public talks today, respectively on the MRM 2023 (Kyoto, Japan) and the 11th Early Career Researchers Ensemble Workshop (Tohoku, Japan)!
08 December 2023
Our work “Identifying Stable Electrocatalysts Initialized by Data Mining: Sb2WO6 for Oxygen Reduction” is published in Advanced Science! We successfully identified an unexplored stable ORR catalyst, Sb2WO6, by data mining, theoretical analysis, and experiments. Many thanks for Dr. Li Wei et al. from the University of Sydney for the experimental verifications! Find out more: Link.
08 December 2023
Our work "Cation-Deficient Perovskites Greatly Enhance the Electrocatalytic Activity for Oxygen Reduction Reaction" is published in Advanced Materials! We developed a new strategy to improve perovskites' ORR performance by Ca leaching out. Find out more: Link.
05 December 2023
Hao is invited to provide a seminar talk at the University of Adelaide (Australia)!
01 December 2023
Hao is invited to provide a keynote talk in ISGTCO2, in Brisbane (Australia)!
29 November 2023
Hao received the Core Research Cluster for Materials Science (CRCMS) Award of Tohoku University!! He was invited to give an award lecture in the Sakura Hall!
11 November 2023
Our international collaborative proposal with CSIRO (Australia) scientist has been approved!!
09 November 2023
Di won the the Hirose Foundation Research Grant (ヒロセ財団研究助成)!! It is our group's 2nd researcher who won this grant.
30 October 2023
Qian Wang (Sichuan University) joined our lab as the joint Ph.D. student. Welcome!!
27 October 2023
Delegation from the University of Queensland (Australia) visited our lab. Welcome!!
27 October 2023
Our Ph.D. student, Songbo, won the Pioneering Research Support Project of Tohoku University!!
25 October 2023
Prof. Liang Zhang (Tsinghua University) and his team visited our lab. Welcome!!
22 October 2023
Songbo Ye passed the super competitive Ph.D. entrance exam of Tohoku University, and joined our lab as a fresh Ph.D. student!
20 October 2023
Qiuling Jiang (University of Science and Technology of China) joined our lab as the joint Ph.D. student. Welcome!!
17 October 2023
Siwei Ying (Xiamen University) and Yong Wang (University of Science and Technology Beijing) joined our lab as the joint Ph.D. students. Welcome!!
07 October 2023
Our lab is excited to contribute to the "Little Scientist Festival" of Tohoku University and AIMR!! Many thanks to Xue and Hassy-san for introducing how data science can change the world of materials! More details can be found in our Twitter.
06 October 2023
Hao is identified as the Top 2% of the World's Most Highly Cited Scientists of 2022, by Stanford and Elsevier.
18 September 2023
Our work "Identifying Hexagonal 2D Planar Electrocatalysts with Strong OCHO* Binding for Selective CO2 Reduction" is published in Journal of Materials Chemistry A! Find out more: Link.
14 September 2023
We developed a solid-state electrolyte database (Dynamic Database of Solid-State Electrolyte, DDSE). Users can analyze the material development and evaluate the performance ranking of their new solid-state electrolyte materials. Database: Link; Permanent DOI: Link; Paper: Link.
8 September 2023
Our CatMath platform (for the on-the-cloud generating catalytic volcano models and electrocatalytic surface Pourbaix diagrams) is officially release! Find out more: Link.
1 September 2023
Yuhang Wang (The City University of Hong Kong) joined our lab as a joint Ph.D. student! Welcome!
18 August 2023
Our invited paper, "Effects of Intermetal Distance on the Electrochemistry-Induced Surface Coverage of M-N-C Dual-Atom Catalysts", is now published in Chemical Communications! Find out more: Link.
14 August 2023
Our group's collaborative work with the Team from the University of Sydney, "Dextran: A Multifunctional and Universal Electrolyte Additive for Aqueous Zn Ion Batteries", is now published in Advanced Energy Materials! Find out more: Link.
02 August 2023
Our group's recent mechanistic study of oxygen reduction on ZrN, "Origin of the Superior Oxygen Reduction Activity of Zirconium Nitrite in Alkaline Media" is now published in Chemical Science! Find out more: Link.
27 July 2023
Our group's solid-state electrolyte theory research, "Explore the Ionic Conductivity Trends on B12H12 Divalent Closo-Type Complex Hydride Electrolytes" is now published in Chemistry of Materials! Find out more: Link.
19 July 2023
Hao joined the Member of Youth Editorial Board of the Elsevier journal Nano Materials Science (Impact Factor: 9.9)!
11 July 2023
Our group's catalysis theory research, "Why Is C-C Coupling in CO2 Reduction Still Difficult on Dual-Atom Electrocatalysts?" is now published in ACS Catalysis! Find out more: Link.
07-09 July 2023
Hao is invited to provide talks in the Summer Workshop on AI for Materials organized by Chongqing University and Sichuan University.
01 July 2023
Hao is invited to provide a talk at the Taiyuan University of Technology.
07-16 June 2023
Hao is invited to provide keynote seminar talks in Tsinghua University, North China Electricity Power University, and Yanshan University.
07 June 2023
Our group's recent work "Reinforcing Co-O Covalency via Ce(4f)-O(2p)-Co(3d) Gradient Orbital Coupling for High-Efficiency Oxygen Evolution" is published in Advanced Materials! Find out more: Link.
01 June 2023
Our group's first JSPS Postdoc Fellow, Dr. Tianyi Wang, officially joined our lab! Welcome!!
09-13 May 2023
Hao is invited to provide keynote seminar talks in University of Science and Technology of China, Hefei University of Technology, and East China University of Science and Technology.
18 Apr 2023
Our invited review paper "Opportunities and Challenges in Aqueous Nitrate and Nitrite Reduction beyond Electrocatalysis" is officially published in Inorganic Chemistry Frontiers! Find out more: Link.
28 Mar 2023
A filming team from the MEXT (文部科学省) entered our research lab for interview and video shooting!!
22 Mar 2023
Heng's first-author paper "The Surface States of Transition Metal X-ides under Electrocatalytic Conditions" has been accepted by JCP! This work emphanizes that the surface states of TMXs generally differ from the pristine surface under electrochemical conditions. Find out more: Link.
16 Mar 2023
Dr. Tianyi Wang (the candidate we supported for JSPS Postdoc Fellowship application) has been officially approved by JSPS!! Look forward to welcoming our group's First JSPS Fellow!
11 Mar 2023
Our paper "Design of molecular M-N-C dual-atom catalysts for nitrogen reduction starting from surface state analysis" is published in Journal of Colloid and Interface Science! Find out more: Link.
25-27 Feb 2023
As the Chair, Hao is organizing the 2nd International Conference on Data Driven Materials Innovation and Carbon Neutrality. The conference is held online during 25-27 Feb 2023.
25 Feb 2023
Hao is invited to be a Keynote Speaker in the 2nd International Conference on Data Driven Materials Innovation and Carbon Neutrality hosted by the USTC, CAS, ANU, and Tohoku University.
08 Feb 2023
Hao is invited to present in the joint seminar across Aarhus University (Denmark), Purdue University (USA), and Tohoku University.
07 Feb 2023
We developed a new toolkit to speed up DFT structural optimization by "Hessian Engineering", called: "Hessian Engineering for Atomistic Relaxation Optimization (HERO)". Its Beta Version is now released! Link.
01 Feb 2023
Hao is nominated to provide opinions in the QS survey for global universities.
23 Jan 2023
Hao is invited to present in the seminar at the University of Manchester, United Kingdom.
11 Jan 2023
Our paper "Design of 3d Transition Metal Anchored B5N3 Catalysts for Electrochemical CO2 Reduction to Methane" was awarded as the Most popular article in 2022 for Journal of Materials Chemistry A by Royal Society of Chemistry! Link.
06 Jan 2023
Our recent work, "Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity", has been published in Communications Chemistry! Our analysis found that the M-M bridge site of the emerging dual-atom catalysts (DACs) will be poisoned during electrocatalysis even at a low potential - we need to pay attention to the surface states of DACs! Find out more: Link.
01 Jan 2023
Hao is selected as the Member of Youth Editorial Board of the journal Frontiers of Chemical Science & Engineering!
14 Dec 2022
Hao's invited Concept Paper, "Challenges and Opportunities of Transition Metal Oxides as Electrocatalysts", is Awarded as the Outstanding Review-Type Paper by Chemistry - A European Journal!
13 Dec 2022
Collaborating with NCEPU, our recent work "Design of Single-Atom Catalysts for Hg0 Oxidation using H2O2" is published in JPCC! We design promising single-atom catalysts for Hg0 oxidation using H2O2. Find out more: Link.
12 Dec 2022
Hao is invited to present in the seminar at the University of Sydney, Australia.
03 Dec 2022
Another collaborative work, "N-doped LaPO4: An Effective Pt-free Catalyst for Electrocatalytic Oxygen Reduction", is published in Chem Catalysis! With a highly integrated strategy combining machine learning, data-mining, microkinetic modeling, surface state analysis, and experiments, we identify the key role of La and N-doped La for alkaline ORR. Find out more: Link.
01 Dec 2022
We won the Iwatani Science and Technology Research Grant (岩谷科学技術研究助成)!!
30 Nov 2022
Xue won the Hirose Foundation Research Grant (ヒロセ財団研究助成)!!
30 Nov 2022
Our paper with The University of Sydney "Heterogeneous Molecular Co-N-C Catalysts for Efficient Electrochemical H2O2 Synthesis" has been published in Energy & Environmental Science! Starting from theoretical analyses, we successfully designed highly active, 2e-ORR selective Co-N-C molecular catalysts. Our visiting scientist from The University of Sydney through the collaborative SDG program, Mr. ZiXun Yu, played a key role in this work. Find out more: Link.
30 Nov 2022
Our paper "Improving the Oxygen Evolution Activity of Layered Double-Hydroxide via Erbium-Induced Electronic Engineering" has been published in Small! Find out more: Link.
26 Nov 2022
Collaborating with Taiyuan University of Technology (China), we successfully won international project of the National Key Research and Development Program of China (战略性科技合作重点项目) for CO2 conversion research, were Hao is the international PI. This is one of the largest international projects of China.
25 Nov 2022
Collaborating with Prof. Yuan Chen (The University of Sydney), our International Collaborative Project "Degradation of Atomically Dispersed M-N-C Carbon Catalysts in Acidic Media", where Hao is the co-PI, is approved by the Australian Research Council (ARC) Discovery Project (DP)!! This is one of the most competitive annual projects of Australian ARC.
22 Nov 2022
Egon made an oral presentation at the 9th Early Career Researchers Ensemble Workshop of Tohoku University!
20 Nov 2022
Zixun Yu from the University of Sydney joined our group as a Visiting Scientist. Welcome!!
19 Nov 2022
Fangling Yang from Sichuan University joined our group as a joint-Ph.D. student. Welcome!!
15 Nov 2022
Hao was identified as the Top 2% of the World’s Most Highly Cited Scientists of 2021, by Stanford and Elsevier.
14 Nov 2022
Hao's invited Concept Paper, "Challenges and Opportunities of Transition Metal Oxides as Electrocatalysts", has been accepted by Chemistry - A European Journal! Find out more: Link.
04 Nov 2022
Hao is invited to present in the seminar of the School of Chemical Engineering at Beijing University of Chemical Technology.
02 Nov 2022
Our paper "The 'Burst Effect' of Hydrogen Desorption in MgH2 Dehydrogenation" is selected as the Front Cover of Journal of Materials Chemistry A!! Find out more: Link.
29 Oct 2022
Collaborating with NCEPU, our recent work "Coordination Engineering of Single-Atom Iron Catalysts for Oxygen Evolution Reaction" is published in ChemCatChem! We screened appropriate coordination environments of single-atom Fe for effective oxygen evolution. Find out more: Link.
28 Oct 2022
Egon presents at the Friday Tea Time Seminar at AIMR!
14 Oct 2022
A new version of the "CatMath" package (microkinetic/volcano catalysis model database with codes in a user-friendly Mathematica notebook format) developed by the Hao Li Lab, is released! We can predict the activities of various catalysis with the input of simple adsorbate binding energy of a catalyst surface.
14 Oct 2022
Collaborating with NCEPU, our recent work "Understanding trends in the NO oxidation activity of single-atom catalysts" is published in Journal of Environmental Chemical Engineering. For the first time, we derived microkinetic volcano models to understand the trends in the NO oxidation activity of single-atom catalysts. Find out more: Link.
13 Oct 2022
The Open Innovation Center of Hydrogen Sciences for GX is now open!! Hydrogen-related research has been one of the key focuses of our lab. Find out more: Link.
13 Oct 2022
Heng Liu from the University of Manchester joined our group as a joint-Ph.D. student. Welcome!!
06 Oct 2022
Hao is invited to present in the seminar of Research School of Chemistry, the Australian National University.
27 Sep 2022
Hao is invited to present in the seminar of School of Environment, Sichuan University.
21 Sep 2022
Our paper "The 'Burst Effect' of Hydrogen Desorption in MgH2 Dehydrogenation" with NCEPU scientists is published in Journal of Materials Chemistry A! We for the first time discovered the key limitations and opportunities of MgH2 in hydrogen storage. Find out more: Link.
20 Sep 2022
Our paper "Boosting Electrocatalytic Reduction of CO2 to HCOOH on Ni Single Atom Anchored WTe2 Monolayer" with CityU (HK) scientists is published in Small! We design a new type of active and stable catalyst for CO2 reduction to value-added product. Find out more: Link.
17 Sep 2022
Hao is invited to present in the Annual Meeting of the Chemical Society of Japan 2022, Morioka, Japan.
12-14 Sep 2022
Hao is invited to participant in the Catalysis and Modeling Symposium, Denmark, 2022. We celebrated Prof. Nørskov's birthday!
05 Sep 2022
Dr. Di Zhang (Shanghai Jiao Tong University)
Our invited Perspective "Challenges and Breakthroughs in Single-Atom Catalysts for Electrocatalytic Nitrate Reduction to Ammonia" is published in ACS Sustainable Chemistry & Engineering! Find out more: Link.
02 May 2025
Our work "Data-driven discovery of single-atom catalysts for CO2 reduction considering the pH-dependency at the reversible hydrogen electrode scale" is published in Journal of Chemical Physics, and is selected as the Editor's Pick! Find out more: Link.
March-April 2025
Hao was invited to provide two Plenary Talks, respectively for "The 6th Smart Energy Conference (20 March, Ningde, China)" (invited by the CATL) and "The 2nd International Forum on AI 4 Materials" (26 April, Taiyuan, China).
29 April 2025
Our work"A pH-dependent microkinetic modeling guided synthesis of porous dual-atom catalysts for efficient oxygen reduction in Zn-air barreries" is published in Energy & Environmental Science! Find out more: Link.
26 April 2025
Our invited review "Advancing electrocatalyst discovery through the lens of data science: State of the art and perspectives" is published in Journal of Catalysis! Find out more: Link.
18 April 2025
Our work "Unraveling the Complexity of Divalent Hydride Electrolytes in Solid-State Batteries via a Data-Driven Framework with Large Language Model" is published in Angewandte Chemie! Find out more: Link.
08 April 2025
We have another JSPS postdoc applicant approved! Dr. Daksh Devang Sha (from RMIT and CSIRO, Australia) will join our lab in August 2025 as the JSPS Postdoc Fellow! New Record - We have two JSPS postdoc candidates approved in the same year.
01 April 2025
Hao is officially the Full Professor & PI of Tohoku University!
01 April 2025
Our work "Hydrogen Binding Energy Is Insufficient for Describing Hydrogen Evolution on Single-Atom Catalysts" is published in Angewandte Chemie! Find out more: Link. Songbo, our 2nd year doctoral student, is the first author.
01 April 2025
Dr. Seonghoon Jang joined our lab as the Specially-Appointed Assistant Professor. Welcome!!
13 March 2025
We have another JSPS postdoc applicant approved! Dr. Milton Chai (currently postdoc in The University of Queensland, Australia) will join our lab in November 2025 as the JSPS Postdoc Fellow!
09 March 2025
Our group members won four JSPS KAKENHI grant projects at the same time!
03-06 March 2025
Hao was invited to provide five seminar talks in the universities at Sichuan, including Sichuan University.
22 February 2025
Our new catalyst design work, "Rational Design of Precatalysts and Controlled Evolution of Catalyst-Electrolyte Interface for Efficient Hydrogen Production" is published in Nature Communications! Find out more: Link.
10 February 2025
Our new catalysis theory work, "Why Do Weak-Binding M-N-C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?" is published in JACS! Find out more: Link.
07 February 2025
Our new catalysis theory work, "Electrochemical CO2 Reduction on SnO: Insights into C1 Product Dynamic Distribution and Reaction Mechanism", is published in ACS Catalysis! Find out more: Link.
03 February 2025
Prof. Albana Marchesini (National University of Litoral, Argentina) joined our lab as the Visiting Professor. Welcome!!
31 January 2025
Our new work "W-Mediated Electron Accumulation in Ru-O-W Motifs Enables Ultra-Stable Oxygen Evolution Reaction in Acid" is published in Angewandte Chemie International Edition! Find out more: Link.
29 January 2025
Hao is invited to provide a talk in the WPI-I2CNER Annual Symposium at Kyushu University.
15 January 2025
Hao is invited to provide a (remote) Keynote talk in the SGEST2025 (Thailand).
12 January 2025
Hao is invited to provide a Keynote talk in the 2025 International Conference on Hydrogen Energy and Fuel Cells.
10 January 2024
Our new work "Well-Defined PtCo@Pt Core-Shell Nanodendrite Electrocatalyst for Highly Durable Oxygen Reduction Reaction" is published in Small! Find out more: Link.
09 January 2024
Our new work "Exceptinally Low-Coordinated Bismuth-Oxygen Vacancy Defect Clusters for Generating Black In2O3 Photocatalysts with Superb CO2 Reduction Performance" is published in ACS Catalysis! Find out more: Link.
06 January 2025
Hao, Di, and Fangling are invited to provide special presentation in the 12th Webinar of the Journal of Materials Informatics!
31 December 2024
Our new work "Carbon Catalysts Derived From ZIF-8: Joule Heating vs. Furance Heating" is published in Carbon! Find out more: Link.
24 December 2024
Our new work "Synergistic Effects of Ruthenium and Zinc Active Sites Fine Tune the Electronic Structures of Augmented Electrocatalysis" is published in Advanced Functional Materials! Find out more: Link.
18 December 2024
Our new work "Divergent Activity Shifts of Tin-Based Catalysts for Electrochemical CO2 Reduction: pH-Dependent Behavior of SIngle-Atom Versus Polyatomic Structures" is published in Angewandte Chemie International Edition! Find out more: Link.
12 December 2024
Hao was invited to provide a Keynote talk in AMST2024, Australia.
02-10 December 2024
Hao was invited to provided seminar talks at the University of Technology Sydney and the University of Queensland.
26 November 2024
In collaboration with Prof. Yuan Chen (University of Sydney), we've won another Discovery Project grant from the Australian Research Council (ARC)! Hao serves as the project's co-PI. Link
24 November 2024
Three CSC students, Tingyu Lu, Xuan Wang, and Hanghui Liu joined our lab!
22 November 2024
Our invited Feature Article "Surface Coverage and Reconstruction Analyses Bridge the Correlation Between Structure and Activity for Electrocatalysis" is published in Chemical Communications! This paper reviews the importance of the surface coverage and reconstruction of electrocatalysts before analyzing the activity. Find out more: Link.
20 November 2024
Di won the Best Poster Award in the CRCGP-MSSP2024!
19 November 2024
Yuan won the JST-Spring Ph.D. Fellowship!
06 November 2024
Our work "Importing Atomic Rare-Earth Sites to Activate Lattice Oxygen of Spinel Oxides for Electrocatalytic Oxygen Evolution" is published in Angewandte Chemie International Edition! Find out more: Link.
06 November 2024
Hao was invited to provide a seminar talk at Oak Ridge National Laboratory of US.
01 November 2024
Our work "Carbon-Anchoring Synthesis of Pt1Ni1@Pt/C Core-Shell Catalysts for Stable Oxygen Reduction Reaction" is published in Nature Communications! Find out more: Link.
01 November 2024
Hao was invited to provide a seminar talk at the Vanderbilt University.
24 October 2024
Hao was invited to provide a seminar talk at the Michigan State University.
21 October 2024
Hao was invited to provide a seminar talk at the State University of New York at Buffalo.
19 October 2024
Hao's Google Scholar citation reaches 10,000!
10-16 October 2024
Hao was invited to provide a keynote talk in the US's largest AI for catalysis workshop (2024 AIMED HetCat) in Chicago, and also provide seminar talks in Purdue University and Illinois Institute of Technology.
21 September 2024
Hao is again recognized as the "Top 2% of the World's Most Highly Cited Scientists" by Stanford University and Elsevier publisher!
20 September 2024
Our work "Spin Manipulation of Heterogeneous Molecular Electrocatalysts by An Integrated Magnetic Field for Efficient Oxygen Redox Reactions" is published in Advanced Materials! Find out more: Link.
10 September 2024
Our DigCat 3.0 is released!! This new version contains >0.4 M experimental and >0.3 M computational catalysis data, together with the modules of large language model (LLM), AI ChatBot, on-the-fly pH-dependent microkinetic modeling, and on-the-fly machine learning force field generation. Find out more: www.digcat.org
05 September 2024
Our work "Er-Doping Enhances the Oxygen Evolution Performance of Cobalt Oxide in Acidic Medium" is published in ACS Catalysis, and is selected as Editors' Choice! Find out more: Link.
02 September 2024
Our work "Identifying Highly Active and Selective Cobalt X-ides for Electrocatalytic Hydrogenation of Quinoline" is published in Advanced Materials! Find out more: Link.
30 August 2024
Our work "Chromium Promotes Phase Transformation to Active Oxyhydroxide for Efficient Oxygen Evolution" is published in ACS Catalysis! Find out more: Link.
26 August 2024
Our work "Synergistic Sr Activation and Cr Buffering Effect on RuO2 Electronic Structures for Enhancing the Acidic Oxygen Evolution Reaction" is published in Nano Letters! Find out more: Link.
09 August 2024
Our work "Surface Structure Reformulation from CuO to Cu/Cu(OH)2 for Highly Efficient Nitrate Reduction to Ammonia" is published in Advanced Science! Find out more: Link.
07 August 2024
Our work "Lattice-Sulfur-Impregnated Zero-Valent Iron Crystals for Long-Term Metal Encapsulation" is published in Nature Sustainability! Find out more: Link.
06 August 2024
Our work "A Metal-Sulfur-Carbon Catalyst Mimicking the Two-Component Architecture of Nitrogenase" is published in Angewandte Chemie International Edition! Find out more: Link.
06 August 2024
Our work "Facet-Dependent Evolution of Active Components on Spinel Co3O4 for Electrochemical Ammonia Synthesis" is published in ACS Nano! Find out more: Link.
06 August 2024
Our work "Platinum-Ruthenium Bimetallic Nanoparticle Catalysts Synthesized via Direct Joule Heating for Methanol Fuel Cells" is published in Small! Find out more: Link.
01 August 2024
Three of our groupmates won the JSPS KAKENHI Start-Up Research Fund! Congratulations!!
21 July 2024
Our catalysis theory paper "Origin of the Activity of Electrochemical Ozone Production Over Rutile PbO2 Surfaces" is published in ChemSusChem! Find out more: Link.
16 July 2024
Researchers from the Framatome company from France and Japan visited our lab!
07 July 2024
Led by our collaborators from The University of Sydney, we won the Linkage Projects (LP) of Australian Research Council (ARC)! -- "Enable Sustainable Chemical Production by Multi-scale Electrode Engineering"! Link
02 July 2024
Our work "Light-Driven C-H Activation Mediated by 2D Transition Metal Dichalcogenides" is published in Nature Communications! Find out more: Link.
02 July 2024
Our work "Atomic Rare Earths Activate Direct O-O Coupling in Manganese Oxide Towards Electrocatalytic Oxygen Evolution" is published in Nano Energy! Find out more: Link.
28 Jun 2024
Assistant Professor Xue Jia received the title of "Prominent Research Fellow of Tohoku University"!!
09 Jun 2024
We derived the first model to predict the dehydrogenation performance of MgH2-based materials: "Picturing the Gap Between the Performance and US-DOE's Hydrogen Storage Target: A Data-Driven Model for MgH2 Dehydrogenation", not published in Angewandte Chemie International Edition! Find out more: Link.
01 Jun 2024
Our collaborative work with the teams in USYD, "Mapping Degradation of Iron-Nitrogen-Carbon Heterogeneous Molecular Catalysts with Electro-Donating/Withdrawing Substituents" is now published in ACS Catalysis! Find out more: Link.
08-16 May 2024
Hao is invited to provide keynote/seminar talks in Beijing University of Chemical Technology, Dalian University of Technology, 20th National Youth Catalysis Academic Conference (NYCC20) of the Chinese Chemical Society, Dalian Institute of Chemical Physics, 8th Asia-Pacific Conference on Ionic Liquids and Green Processes (APCIL-8), and Tsinghua University.
13 May 2024
Hao is officially the Associate Editor of Journal of Materials Informatics! Find out more: Link.
08 May 2024
Our invited paper "The Potential of Zero Change and Solvation Effects on Single-Atom M-N-C Catalysts for Oxygen Electrocatalysis" is now published in Journal of Materials Chemistry A! Find out more: Link.
05 May 2024
Our invited paper "Machine Learning Enabled Exploration of Multicomponent Metal Oxides for Catalyzing Oxygen Reduction in Alkaline Media" is now published in Journal of Materials Chemistry A! Find out more: Link.
26 April 2024
Our invited paper "Data Mining of Stable, Low-Cost Metal Oxides as Potential Electrocatalysts" is now published in Artificial Intelligence Chemistry! Find out more: Link.
25 April 2024
Our invited paper "Rational Design of Cost-Effective Metal-Doped ZrO2 for Oxygen Evolution Reaction" is now published in Nano-Micro Letters! Find out more: Link.
17 April 2024
Hao is invited to provide a seminar talk in University of California San Diego (UCSD)!
08 April 2024
Busy week! Hao is invited to provide two talks and two seminar discussions in CCS and the University of Science and Technology of China.
03 April 2024
Our paper "Benchmarking pH-Field Coupled Microkinetic Modeling Against Oxygen Reduction in Large-Scale Fe-Azaphthalocyanine Catalysts" is published in Chemical Science! Find out more: Link.
02 April 2024
Our paper "Origin of the Electrocatalytic Nitrogen Reduction Activity of Pristine Transition Metal Disfulfides: Critical Role of In Situ Generation of S Vacancy" is published in Journal of Materials Chemistry A! Find out more: Link.
29 March 2024
Our new methodology paper "Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH" is published in Langmuir! Find out more: Link.
21 March 2024
Hao is invited to provide a seminar talk in NIMS.
11 March 2024
Our invited paper "Dealing with the Big Data Challenges in AI for Thermoelectric Materials" is published in Science China Materials! Find out more: Link
05 March 2024
We successfully organized the DTU-AIMR Catalyst Workshop "Catalyst Design for a Greener Tomorrow". We were honored to have Prof. Jens K. Nørskov as the Plenary Speaker! Hao was the Chair of the workshop. Di and Heng also presented their interesting results.
28 February 2024
Hao is invited to provide a seminar talk at the Department of Chemistry, Wayne State University, Michigan, USA.
15 February 2024
Our work "Deciphering Structure-Activity Relationship Towards CO2 Electroreduction over SnO2 by A Standard Research Paradigm", is now published in Angewandte Chemie! Find out more: Link.
03 February 2024
Our work "Steering CO2 Electroreduction to C2+ Products via Enhancing Localized *CO Coverage and Local Pressure in Conical Cavity", is now published in Advanced Materials! Find out more: Link.
13 January 2024
Our work "Unraveling the pH-Dependent Oxygen Reduction Performance on Single-Atom Catalysts: From Single- to Dual Sabatier Optima", is now published in Journal of the American Chemical Society! Dr. Di Zhang, the Specially-Appointed Assistant Professor of our lab, is the first author. Find out more: Link.
07 January 2024
Our work "Active Machine Learning Model for the Dynamic Simulation and Growth Mechanisms of Carbon on Metal Surface", is now published in Nature Communications! Dr. Di Zhang, the Specially-Appointed Assistant Professor of our lab, is the first author. Find out more: Link.
13 December 2023
Hao is invited to provide two public talks today, respectively on the MRM 2023 (Kyoto, Japan) and the 11th Early Career Researchers Ensemble Workshop (Tohoku, Japan)!
08 December 2023
Our work “Identifying Stable Electrocatalysts Initialized by Data Mining: Sb2WO6 for Oxygen Reduction” is published in Advanced Science! We successfully identified an unexplored stable ORR catalyst, Sb2WO6, by data mining, theoretical analysis, and experiments. Many thanks for Dr. Li Wei et al. from the University of Sydney for the experimental verifications! Find out more: Link.
08 December 2023
Our work "Cation-Deficient Perovskites Greatly Enhance the Electrocatalytic Activity for Oxygen Reduction Reaction" is published in Advanced Materials! We developed a new strategy to improve perovskites' ORR performance by Ca leaching out. Find out more: Link.
05 December 2023
Hao is invited to provide a seminar talk at the University of Adelaide (Australia)!
01 December 2023
Hao is invited to provide a keynote talk in ISGTCO2, in Brisbane (Australia)!
29 November 2023
Hao received the Core Research Cluster for Materials Science (CRCMS) Award of Tohoku University!! He was invited to give an award lecture in the Sakura Hall!
11 November 2023
Our international collaborative proposal with CSIRO (Australia) scientist has been approved!!
09 November 2023
Di won the the Hirose Foundation Research Grant (ヒロセ財団研究助成)!! It is our group's 2nd researcher who won this grant.
30 October 2023
Qian Wang (Sichuan University) joined our lab as the joint Ph.D. student. Welcome!!
27 October 2023
Delegation from the University of Queensland (Australia) visited our lab. Welcome!!
27 October 2023
Our Ph.D. student, Songbo, won the Pioneering Research Support Project of Tohoku University!!
25 October 2023
Prof. Liang Zhang (Tsinghua University) and his team visited our lab. Welcome!!
22 October 2023
Songbo Ye passed the super competitive Ph.D. entrance exam of Tohoku University, and joined our lab as a fresh Ph.D. student!
20 October 2023
Qiuling Jiang (University of Science and Technology of China) joined our lab as the joint Ph.D. student. Welcome!!
17 October 2023
Siwei Ying (Xiamen University) and Yong Wang (University of Science and Technology Beijing) joined our lab as the joint Ph.D. students. Welcome!!
07 October 2023
Our lab is excited to contribute to the "Little Scientist Festival" of Tohoku University and AIMR!! Many thanks to Xue and Hassy-san for introducing how data science can change the world of materials! More details can be found in our Twitter.
06 October 2023
Hao is identified as the Top 2% of the World's Most Highly Cited Scientists of 2022, by Stanford and Elsevier.
18 September 2023
Our work "Identifying Hexagonal 2D Planar Electrocatalysts with Strong OCHO* Binding for Selective CO2 Reduction" is published in Journal of Materials Chemistry A! Find out more: Link.
14 September 2023
We developed a solid-state electrolyte database (Dynamic Database of Solid-State Electrolyte, DDSE). Users can analyze the material development and evaluate the performance ranking of their new solid-state electrolyte materials. Database: Link; Permanent DOI: Link; Paper: Link.
8 September 2023
Our CatMath platform (for the on-the-cloud generating catalytic volcano models and electrocatalytic surface Pourbaix diagrams) is officially release! Find out more: Link.
1 September 2023
Yuhang Wang (The City University of Hong Kong) joined our lab as a joint Ph.D. student! Welcome!
18 August 2023
Our invited paper, "Effects of Intermetal Distance on the Electrochemistry-Induced Surface Coverage of M-N-C Dual-Atom Catalysts", is now published in Chemical Communications! Find out more: Link.
14 August 2023
Our group's collaborative work with the Team from the University of Sydney, "Dextran: A Multifunctional and Universal Electrolyte Additive for Aqueous Zn Ion Batteries", is now published in Advanced Energy Materials! Find out more: Link.
02 August 2023
Our group's recent mechanistic study of oxygen reduction on ZrN, "Origin of the Superior Oxygen Reduction Activity of Zirconium Nitrite in Alkaline Media" is now published in Chemical Science! Find out more: Link.
27 July 2023
Our group's solid-state electrolyte theory research, "Explore the Ionic Conductivity Trends on B12H12 Divalent Closo-Type Complex Hydride Electrolytes" is now published in Chemistry of Materials! Find out more: Link.
19 July 2023
Hao joined the Member of Youth Editorial Board of the Elsevier journal Nano Materials Science (Impact Factor: 9.9)!
11 July 2023
Our group's catalysis theory research, "Why Is C-C Coupling in CO2 Reduction Still Difficult on Dual-Atom Electrocatalysts?" is now published in ACS Catalysis! Find out more: Link.
07-09 July 2023
Hao is invited to provide talks in the Summer Workshop on AI for Materials organized by Chongqing University and Sichuan University.
01 July 2023
Hao is invited to provide a talk at the Taiyuan University of Technology.
07-16 June 2023
Hao is invited to provide keynote seminar talks in Tsinghua University, North China Electricity Power University, and Yanshan University.
07 June 2023
Our group's recent work "Reinforcing Co-O Covalency via Ce(4f)-O(2p)-Co(3d) Gradient Orbital Coupling for High-Efficiency Oxygen Evolution" is published in Advanced Materials! Find out more: Link.
01 June 2023
Our group's first JSPS Postdoc Fellow, Dr. Tianyi Wang, officially joined our lab! Welcome!!
09-13 May 2023
Hao is invited to provide keynote seminar talks in University of Science and Technology of China, Hefei University of Technology, and East China University of Science and Technology.
18 Apr 2023
Our invited review paper "Opportunities and Challenges in Aqueous Nitrate and Nitrite Reduction beyond Electrocatalysis" is officially published in Inorganic Chemistry Frontiers! Find out more: Link.
28 Mar 2023
A filming team from the MEXT (文部科学省) entered our research lab for interview and video shooting!!
22 Mar 2023
Heng's first-author paper "The Surface States of Transition Metal X-ides under Electrocatalytic Conditions" has been accepted by JCP! This work emphanizes that the surface states of TMXs generally differ from the pristine surface under electrochemical conditions. Find out more: Link.
16 Mar 2023
Dr. Tianyi Wang (the candidate we supported for JSPS Postdoc Fellowship application) has been officially approved by JSPS!! Look forward to welcoming our group's First JSPS Fellow!
11 Mar 2023
Our paper "Design of molecular M-N-C dual-atom catalysts for nitrogen reduction starting from surface state analysis" is published in Journal of Colloid and Interface Science! Find out more: Link.
25-27 Feb 2023
As the Chair, Hao is organizing the 2nd International Conference on Data Driven Materials Innovation and Carbon Neutrality. The conference is held online during 25-27 Feb 2023.
25 Feb 2023
Hao is invited to be a Keynote Speaker in the 2nd International Conference on Data Driven Materials Innovation and Carbon Neutrality hosted by the USTC, CAS, ANU, and Tohoku University.
08 Feb 2023
Hao is invited to present in the joint seminar across Aarhus University (Denmark), Purdue University (USA), and Tohoku University.
07 Feb 2023
We developed a new toolkit to speed up DFT structural optimization by "Hessian Engineering", called: "Hessian Engineering for Atomistic Relaxation Optimization (HERO)". Its Beta Version is now released! Link.
01 Feb 2023
Hao is nominated to provide opinions in the QS survey for global universities.
23 Jan 2023
Hao is invited to present in the seminar at the University of Manchester, United Kingdom.
11 Jan 2023
Our paper "Design of 3d Transition Metal Anchored B5N3 Catalysts for Electrochemical CO2 Reduction to Methane" was awarded as the Most popular article in 2022 for Journal of Materials Chemistry A by Royal Society of Chemistry! Link.
06 Jan 2023
Our recent work, "Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity", has been published in Communications Chemistry! Our analysis found that the M-M bridge site of the emerging dual-atom catalysts (DACs) will be poisoned during electrocatalysis even at a low potential - we need to pay attention to the surface states of DACs! Find out more: Link.
01 Jan 2023
Hao is selected as the Member of Youth Editorial Board of the journal Frontiers of Chemical Science & Engineering!
14 Dec 2022
Hao's invited Concept Paper, "Challenges and Opportunities of Transition Metal Oxides as Electrocatalysts", is Awarded as the Outstanding Review-Type Paper by Chemistry - A European Journal!
13 Dec 2022
Collaborating with NCEPU, our recent work "Design of Single-Atom Catalysts for Hg0 Oxidation using H2O2" is published in JPCC! We design promising single-atom catalysts for Hg0 oxidation using H2O2. Find out more: Link.
12 Dec 2022
Hao is invited to present in the seminar at the University of Sydney, Australia.
03 Dec 2022
Another collaborative work, "N-doped LaPO4: An Effective Pt-free Catalyst for Electrocatalytic Oxygen Reduction", is published in Chem Catalysis! With a highly integrated strategy combining machine learning, data-mining, microkinetic modeling, surface state analysis, and experiments, we identify the key role of La and N-doped La for alkaline ORR. Find out more: Link.
01 Dec 2022
We won the Iwatani Science and Technology Research Grant (岩谷科学技術研究助成)!!
30 Nov 2022
Xue won the Hirose Foundation Research Grant (ヒロセ財団研究助成)!!
30 Nov 2022
Our paper with The University of Sydney "Heterogeneous Molecular Co-N-C Catalysts for Efficient Electrochemical H2O2 Synthesis" has been published in Energy & Environmental Science! Starting from theoretical analyses, we successfully designed highly active, 2e-ORR selective Co-N-C molecular catalysts. Our visiting scientist from The University of Sydney through the collaborative SDG program, Mr. ZiXun Yu, played a key role in this work. Find out more: Link.
30 Nov 2022
Our paper "Improving the Oxygen Evolution Activity of Layered Double-Hydroxide via Erbium-Induced Electronic Engineering" has been published in Small! Find out more: Link.
26 Nov 2022
Collaborating with Taiyuan University of Technology (China), we successfully won international project of the National Key Research and Development Program of China (战略性科技合作重点项目) for CO2 conversion research, were Hao is the international PI. This is one of the largest international projects of China.
25 Nov 2022
Collaborating with Prof. Yuan Chen (The University of Sydney), our International Collaborative Project "Degradation of Atomically Dispersed M-N-C Carbon Catalysts in Acidic Media", where Hao is the co-PI, is approved by the Australian Research Council (ARC) Discovery Project (DP)!! This is one of the most competitive annual projects of Australian ARC.
22 Nov 2022
Egon made an oral presentation at the 9th Early Career Researchers Ensemble Workshop of Tohoku University!
20 Nov 2022
Zixun Yu from the University of Sydney joined our group as a Visiting Scientist. Welcome!!
19 Nov 2022
Fangling Yang from Sichuan University joined our group as a joint-Ph.D. student. Welcome!!
15 Nov 2022
Hao was identified as the Top 2% of the World’s Most Highly Cited Scientists of 2021, by Stanford and Elsevier.
14 Nov 2022
Hao's invited Concept Paper, "Challenges and Opportunities of Transition Metal Oxides as Electrocatalysts", has been accepted by Chemistry - A European Journal! Find out more: Link.
04 Nov 2022
Hao is invited to present in the seminar of the School of Chemical Engineering at Beijing University of Chemical Technology.
02 Nov 2022
Our paper "The 'Burst Effect' of Hydrogen Desorption in MgH2 Dehydrogenation" is selected as the Front Cover of Journal of Materials Chemistry A!! Find out more: Link.
29 Oct 2022
Collaborating with NCEPU, our recent work "Coordination Engineering of Single-Atom Iron Catalysts for Oxygen Evolution Reaction" is published in ChemCatChem! We screened appropriate coordination environments of single-atom Fe for effective oxygen evolution. Find out more: Link.
28 Oct 2022
Egon presents at the Friday Tea Time Seminar at AIMR!
14 Oct 2022
A new version of the "CatMath" package (microkinetic/volcano catalysis model database with codes in a user-friendly Mathematica notebook format) developed by the Hao Li Lab, is released! We can predict the activities of various catalysis with the input of simple adsorbate binding energy of a catalyst surface.
14 Oct 2022
Collaborating with NCEPU, our recent work "Understanding trends in the NO oxidation activity of single-atom catalysts" is published in Journal of Environmental Chemical Engineering. For the first time, we derived microkinetic volcano models to understand the trends in the NO oxidation activity of single-atom catalysts. Find out more: Link.
13 Oct 2022
The Open Innovation Center of Hydrogen Sciences for GX is now open!! Hydrogen-related research has been one of the key focuses of our lab. Find out more: Link.
13 Oct 2022
Heng Liu from the University of Manchester joined our group as a joint-Ph.D. student. Welcome!!
06 Oct 2022
Hao is invited to present in the seminar of Research School of Chemistry, the Australian National University.
27 Sep 2022
Hao is invited to present in the seminar of School of Environment, Sichuan University.
21 Sep 2022
Our paper "The 'Burst Effect' of Hydrogen Desorption in MgH2 Dehydrogenation" with NCEPU scientists is published in Journal of Materials Chemistry A! We for the first time discovered the key limitations and opportunities of MgH2 in hydrogen storage. Find out more: Link.
20 Sep 2022
Our paper "Boosting Electrocatalytic Reduction of CO2 to HCOOH on Ni Single Atom Anchored WTe2 Monolayer" with CityU (HK) scientists is published in Small! We design a new type of active and stable catalyst for CO2 reduction to value-added product. Find out more: Link.
17 Sep 2022
Hao is invited to present in the Annual Meeting of the Chemical Society of Japan 2022, Morioka, Japan.
12-14 Sep 2022
Hao is invited to participant in the Catalysis and Modeling Symposium, Denmark, 2022. We celebrated Prof. Nørskov's birthday!
05 Sep 2022
Dr. Di Zhang (Shanghai Jiao Tong University)