Welcome to the Digital Catalysis Lab (the DigCat), Hao Li Lab!
1) Catalysis & materials theory 2) New computational methods based upon AI 3) Screening effective catalyst
Group News (Twitter)
17 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) joined our group as the Postdoctoral Researcher with the Shanghai Super Postdoc fellowship. Welcome!!
01 Sep 2022
Hao was selected as the Member of Youth Editorial Board of the journal Advanced Powder Materials (APM)! He will contribute to the editorial works in the directions of materials design and computations.
01 Sep 2022
Prof. Hao Zheng (Beijing Wuzi University) joined our group as the Visiting Scholar! He'll start his one-year visit to the lab! Welcome!!
09 August 2022
As the PI from Japan, Hao won the International SDG Collaboration Program Award from the University of Sydney (USyd), Australia (collaborator: Dr. Li Wei from USyd)!
05 August 2022
Hao was invited to provide a contributed talk in the 33rd IUPAP Conference on Computational Physics (CCP 2022), organized by the University of Texas at Austin.
04 August 2022
Hao was selected as the Member of Youth Editorial Board of the journal Frontiers of Physics. Find our more: Link.
03 August 2022
Hao is invited to present in the Online Summer Seminar of Harbin Institute of Technology.
02 August 2022
As a part of the consortium for hydrogen fuel cell research, our discussions regarding the new challenges in oxygen reduction reaction is published in Energy & Environmental Science, collaborating with Profs. J. K. Nørskov (DTU), Yang Shao-Horn and Y. Roman-Leshkov (MIT), J. M. Gregoire (Caltech), T. F. Jaramillo (Stanford), and Dr. J. Montoya (TRI). Find out more: Link.
01 August 2022
Dr. Xue Jia and Dr. Egon Campos dos Santos joined our group as the Assistant Professors! Welcome!!
17 June 2022
Hao received an invited social media interview for opinions in photocatalytic nanomaterials and editorial experience. Find out more: Link.
25 May 2022
Collaborating with the experimental groups of RMIT (Australia), our recent work "Integrating Covalent Organic Framework with Transition Metal Phosphide for Noble-Metal-Free Visible-Light-Driven Photocatalytic H2 Evolution" is published in Small. Find out more: Link.
10 May 2022
Collaborating with NCEPU (again), our recent work "MgH2/Single-Atom Heterojunctions: Effective Hydrogen Storage Materials with Facile Dehydrogenation" is published in Journal of Materials Chemistry A. We designed single-atom heterojunction systems to promote the dehydrogenation of MgH2 for hydrogen storage applications. Find out more: Link.
09 May 2022
Collaborating with NCEPU, our recent work "Understanding trends in the mercury oxidation activity of single-atom catalysts" is published in Environmental Science: Nano. For the first time, we derived microkinetic volcano models to understand the trends in the mercury oxidation activity of single-atom catalysts. Find out more: Link.
02 May 2022
Our work with the Nørskov and Chorkendorff groups (Technical University of Denmark) "A spin promotion effect in catalytic ammonia synthesis" is published in Nature Communications! We discovered a brand new effect that affects the catalytic performance in ammonia synthesis. Find out more: Link.
02 May 2022
Our collaborative work with Graetzel group (École Polytechnique Fédérale de Lausanne) "Efficient and Stable Noble-Metal-Free Catalyst for Acidic Water Oxidation" is published in Nature Communications! We are devoted to looking for highly stable and active cheap catalysts for electrocatalytic oxygen evolution evolution. Find out more: Link.
20 April 2022:
Hao presented in the AIMR-Cambridge Workshop on "Theoretical, Mathematical, Data-Driven Approaches in Materials Science"
15 April 2022:
Hao presented in the AIMR Friday Tea Time: "Exploring the "Catalysis Universe" from Data and Theory"
24 March 2022:
We have TWO papers accepted by Nature Communications (almost at the same time, wow!). Details of the works will be published soon!
23 March 2022:
Our paper "Design of 3d Transition Metal Anchored B5N3 Catalysts for Electrochemical CO2 Reduction to Methane" with CityU (HK) scientists is published in Journal of Materials Chemistry A! We design a new type of active and stable catalyst for CO2 reduction to value-added product. Find out more: Link.
20 March 2022:
Hao was invited to present in ACS San Diego 2022 as a "Surface Science Young Investigator"
20 March 2022:
Our paper "Design Strategy of Bifunctional Catalysts for CO Oxidation" is published in Fuel! We revisit a beyond-volcano strategy to design active bifunctional bimetallic interface for CO oxidation. Find out more: Link.
25 February 2022:
Our paper "Opportunities and Challenges in Electrolytic Propylene Epoxidation" is published in Journal of Physical Chemistry Letters! We theoretically prove an avenue for green propylene oxide synthesis in room temperature without molecular oxygen. Find out more: Link.
23 February 2022:
Our Deep Learning research for multi-elemental potential with NCEPU "Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential" is published in ChemPhysChem and highlighted as Cover Feature! Find out more: Link.
22 February 2022:
Our Review Article "Layer Structured Materials for Ambient Nitrogen Fixation" with research groups from RMIT University (Australia) is published in Coordination Chemistry Reviews! Find out more: Link.
16 February 2022:
Our collaborative work with Gregoire Group (California Institute of Technology) is published in ACS Energy Letters! From both experiment and theory, we found that rutile CoSbO6 is the most active catalyst so far for acidic ORR among the class of stable metal oxides at operating conditions. Find out more: Link.
28 January 2022:
Hao was invited to present in the webinar of School of Chemical Engineering, The University of Queensland, Australia.
01 October 2021:
Hao is ranked in the Top 2% of the World’s Most Highly Cited Scientists in the metrics compiled by Stanford University and Elsevier publisher.
24 May 2021:
Hao's first-author paper "Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces" was published in Nature Catalysis. Find out more: Link.
04 January 2021:
Hao received the AlChE Best Fundamental Paper Award in 2020, by the American Institute of Chemical Engineers (AIChE).
17 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) joined our group as the Postdoctoral Researcher with the Shanghai Super Postdoc fellowship. Welcome!!
01 Sep 2022
Hao was selected as the Member of Youth Editorial Board of the journal Advanced Powder Materials (APM)! He will contribute to the editorial works in the directions of materials design and computations.
01 Sep 2022
Prof. Hao Zheng (Beijing Wuzi University) joined our group as the Visiting Scholar! He'll start his one-year visit to the lab! Welcome!!
09 August 2022
As the PI from Japan, Hao won the International SDG Collaboration Program Award from the University of Sydney (USyd), Australia (collaborator: Dr. Li Wei from USyd)!
05 August 2022
Hao was invited to provide a contributed talk in the 33rd IUPAP Conference on Computational Physics (CCP 2022), organized by the University of Texas at Austin.
04 August 2022
Hao was selected as the Member of Youth Editorial Board of the journal Frontiers of Physics. Find our more: Link.
03 August 2022
Hao is invited to present in the Online Summer Seminar of Harbin Institute of Technology.
02 August 2022
As a part of the consortium for hydrogen fuel cell research, our discussions regarding the new challenges in oxygen reduction reaction is published in Energy & Environmental Science, collaborating with Profs. J. K. Nørskov (DTU), Yang Shao-Horn and Y. Roman-Leshkov (MIT), J. M. Gregoire (Caltech), T. F. Jaramillo (Stanford), and Dr. J. Montoya (TRI). Find out more: Link.
01 August 2022
Dr. Xue Jia and Dr. Egon Campos dos Santos joined our group as the Assistant Professors! Welcome!!
17 June 2022
Hao received an invited social media interview for opinions in photocatalytic nanomaterials and editorial experience. Find out more: Link.
25 May 2022
Collaborating with the experimental groups of RMIT (Australia), our recent work "Integrating Covalent Organic Framework with Transition Metal Phosphide for Noble-Metal-Free Visible-Light-Driven Photocatalytic H2 Evolution" is published in Small. Find out more: Link.
10 May 2022
Collaborating with NCEPU (again), our recent work "MgH2/Single-Atom Heterojunctions: Effective Hydrogen Storage Materials with Facile Dehydrogenation" is published in Journal of Materials Chemistry A. We designed single-atom heterojunction systems to promote the dehydrogenation of MgH2 for hydrogen storage applications. Find out more: Link.
09 May 2022
Collaborating with NCEPU, our recent work "Understanding trends in the mercury oxidation activity of single-atom catalysts" is published in Environmental Science: Nano. For the first time, we derived microkinetic volcano models to understand the trends in the mercury oxidation activity of single-atom catalysts. Find out more: Link.
02 May 2022
Our work with the Nørskov and Chorkendorff groups (Technical University of Denmark) "A spin promotion effect in catalytic ammonia synthesis" is published in Nature Communications! We discovered a brand new effect that affects the catalytic performance in ammonia synthesis. Find out more: Link.
02 May 2022
Our collaborative work with Graetzel group (École Polytechnique Fédérale de Lausanne) "Efficient and Stable Noble-Metal-Free Catalyst for Acidic Water Oxidation" is published in Nature Communications! We are devoted to looking for highly stable and active cheap catalysts for electrocatalytic oxygen evolution evolution. Find out more: Link.
20 April 2022:
Hao presented in the AIMR-Cambridge Workshop on "Theoretical, Mathematical, Data-Driven Approaches in Materials Science"
15 April 2022:
Hao presented in the AIMR Friday Tea Time: "Exploring the "Catalysis Universe" from Data and Theory"
24 March 2022:
We have TWO papers accepted by Nature Communications (almost at the same time, wow!). Details of the works will be published soon!
23 March 2022:
Our paper "Design of 3d Transition Metal Anchored B5N3 Catalysts for Electrochemical CO2 Reduction to Methane" with CityU (HK) scientists is published in Journal of Materials Chemistry A! We design a new type of active and stable catalyst for CO2 reduction to value-added product. Find out more: Link.
20 March 2022:
Hao was invited to present in ACS San Diego 2022 as a "Surface Science Young Investigator"
20 March 2022:
Our paper "Design Strategy of Bifunctional Catalysts for CO Oxidation" is published in Fuel! We revisit a beyond-volcano strategy to design active bifunctional bimetallic interface for CO oxidation. Find out more: Link.
25 February 2022:
Our paper "Opportunities and Challenges in Electrolytic Propylene Epoxidation" is published in Journal of Physical Chemistry Letters! We theoretically prove an avenue for green propylene oxide synthesis in room temperature without molecular oxygen. Find out more: Link.
23 February 2022:
Our Deep Learning research for multi-elemental potential with NCEPU "Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential" is published in ChemPhysChem and highlighted as Cover Feature! Find out more: Link.
22 February 2022:
Our Review Article "Layer Structured Materials for Ambient Nitrogen Fixation" with research groups from RMIT University (Australia) is published in Coordination Chemistry Reviews! Find out more: Link.
16 February 2022:
Our collaborative work with Gregoire Group (California Institute of Technology) is published in ACS Energy Letters! From both experiment and theory, we found that rutile CoSbO6 is the most active catalyst so far for acidic ORR among the class of stable metal oxides at operating conditions. Find out more: Link.
28 January 2022:
Hao was invited to present in the webinar of School of Chemical Engineering, The University of Queensland, Australia.
01 October 2021:
Hao is ranked in the Top 2% of the World’s Most Highly Cited Scientists in the metrics compiled by Stanford University and Elsevier publisher.
24 May 2021:
Hao's first-author paper "Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces" was published in Nature Catalysis. Find out more: Link.
04 January 2021:
Hao received the AlChE Best Fundamental Paper Award in 2020, by the American Institute of Chemical Engineers (AIChE).
