YANG Li-Ming

Professor of Computational Chemistry and Materials Science

Phone: +86-27-8754-3032

Email: Lmyang@hust.edu.cn

Academic Areas: Computational chemistry and materials science, artificial intelligence (machine learning), high-throughput screening, big data and database, Materials Genome Initiative.

YANG Li-Ming is a Professor of School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology. His research interests include: artificial intelligence (machine learning), the design, screening and prediction of advanced functional materials (including but not limited to 2D materials, porous materials, Perovskite, High-Entropy Alloy), catalyst design and reaction mechanism in important processes of energy, environment and sustainable development (including but not limited to NRR, CRR, OER, ORR, HER), data-driven algorithms and technologies, Materials Databases, and Reaction Databases.

Academic Degrees


PhD in Physical Chemistry, Jilin University


BS in Chemistry Education, Changchun Normal University

Professional Experience


Professor, School of Chemistry and Chemical Engineering, Huazhong University of Science & Technology


Postdoctoral Researcher, University of Bremen, Germany


HWK Fellow, Hanse-Wissenschaftskolleg (HWK), Institute for Advanced Study, Germany


Postdoc, Korea Institute of Science and Technology, Korea


Research Scholar, University of Georgia, USA (with Prof. Paul von Rague Schleyer, member of National Academy of Sciences of USA)


Postdoc, University of Oslo, Norway

Courses Taught

1.Chemical Informatics (for undergraduate student)

2.Computational Chemistry (for graduated student)

Awards and Honors


Huazhong Outstanding Scholar Program


Hubei Chutian Scholar Program


Executive board member of the National Society for the development of new materials technology


Fellowship of Hanse-Wissenschafts-Kolleg (HWK), Institute for Advanced Study


National Outstanding Doctoral Dissertation Nomination Award


Excellent Doctoral Dissertation of Jilin Province


Outstanding Doctoral Dissertation (First Prize) of Jilin University

Selected Projects Funded

1.National Natural Science Foundation of China (21673087)

2.National Natural Science Foundation of China (21873032)

3.National Natural Science Foundation of China (22073033)

Selected Publications

[1] Bingyi Song, Yuan Zhou, Hui-Min Yang, Ji-Hai Liao, Li-Ming Yang*, Xiao-Bao Yang, and Eric Ganz, Two-Dimensional Anti-Van’t Hoff/Le Bel Array AlB6 with High Stability, Unique Motif, Triple Dirac Cones, and Superconductivity, J. Am. Chem. Soc. 2019, 141, 8, 3630-3640. (ESI highly cited paper) https://pubs.acs.org/doi/10.1021/jacs.8b13075

Highlighted by Chemical & Engineering News (C&EN)


Highlighted by NSFC, http://www.nsfc.gov.cn/publish/portal0/tab434/info76312.htm

Confirmed by Nano Lett. 2020, 20, 7619−7626,


[2] Li-Ming Yang*, Vladimir Bačić, Ivan A. Popov, Alexander I. Boldyrev, Thomas Heine, Thomas Frauenheim, and Eric Ganz, Two-dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding, J. Am. Chem. Soc. 2015, 137, 2757-2762. (ESI highly cited paper) https://pubs.acs.org/doi/10.1021/ja513209c

Selected as: Spotlights on Recent JACS Publications


In 2017, Cu2Si monolayer was fabricated experimentally stimulated by theoretical prediction. See, Experimental realization of two-dimensional Dirac nodal line fermions in monolayer Cu2Si, Nat. Commun. 2017, 8, 1007. https://www.nature.com/articles/s41467-017-01108-z

In 2019, Cu2Si monolayer was made by different research group. See, Electronic structure of a monoatomic Cu2Si layer on a Si(111) substrate, 2019 Phys. Rev. Materials 3, 044004.


[3] Jia Yang, Zhiyuan Wang, Chun-Xiang Huang, Yida Zhang, Qinghua Zhang, Cai Chen, Junyi Du, Xiao Zhou, Ying Zhang, Huang Zhou, LingxiaoWang, Xusheng Zheng,* Lin Gu, Li-Ming Yang,* and Yuen Wu*, Compressive Strain Modulation of Single Iron Sites on Helical Carbon

Support Boosts Electrocatalytic Oxygen Reduction, Angew. Chem. Int. Ed. 2021, 60, 22722 –22728, https://onlinelibrary.wiley.com/doi/10.1002/anie.202109058

[4] Li-Ming Yang*, Eric Ganz, Zhongfang Chen*, Zhi-Xiang Wang, Paul von Ragué Schleyer, Four Decades of the Chemistry of Planar Hypercoordinate Compounds, Angew. Chem. Int. Ed. 2015, 54, 9468–9501. https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201410407

[5] Jian Yang*, Xiaolin Wang, Yunteng Qu, Xin Wang, Hang Huo, Qikui Fan, Jin Wang, Li-Ming Yang*, Yuen Wu*, Bi-Based Metal-Organic Framework Derived Leafy Bismuth Nanosheets for Carbon Dioxide Electroreduction, Adv. Energy Mater. 2020, 10, 2001709,


[6] Mengzhao Zhu, Chao Zhao, Xiaokang Liu, Xiaolin Wang, Fangyao Zhou, Jing Wang, Yanmin Hu, Yafei Zhao, Tao Yao, Li-Ming Yang*, and Yuen Wu*, Single Atomic Cerium Sites with a High Coordination Number for Efficient Oxygen Reduction in Proton-Exchange Membrane Fuel Cells, ACS Catal. 2021, 11, 3923−3929, (ESI highly cited paper)


[7] Sheng-Yao Lv, Chun-Xiang Huang, Guoliang Li*, and Li-Ming Yang*, Unveiling the Underlying Mechanism of Transition Metal Atoms Anchored Square Tetracyanoquinodimethane Monolayers as Electrocatalysts for N2 Fixation, Energy Environ. Mater. 2021, DOI: 10.1002/eem2.12277,


[8] Zhenggang Xue, Muyu Yan, Xiaolin Wang, Zhiyuan Wang, Yan Zhang, Yuhuan Li, Wenjie Xu, Yujing Tong, Xiao Han, Can Xiong, Wenyu Wang, Min Chen, Bangjiao Ye, Xun Hong, Li Song, Hongjun Zhang, Li-Ming Yang*, Yuen Wu*, Tailoring Unsymmetrical-Coordinated Atomic Site in Oxide-Supported Pt Catalysts for Enhanced Surface Activity and Stability, Small 2021, 17, 2101008, https://onlinelibrary.wiley.com/doi/10.1002/smll.202101008

[9] Chun-Xiang Huang, Guoliang Li,* Li-Ming Yang*, and Eric Ganz, Ammonia Synthesis Using Single-Atom Catalysts Based on Two-Dimensional Organometallic Metal Phthalocyanine Monolayers under Ambient Conditions, ACS Appl. Mater. Interfaces 2021, 13, 608−621, (ESI highly cited paper) https://pubs.acs.org/doi/10.1021/acsami.0c18472

[10] Lu Xu, Li-Ming Yang*, and Eric Ganz, Electrocatalytic Reduction of N2 Using Metal-Doped Borophene, ACS Appl. Mater. Interfaces 2021, 13, 14091−14101,


[11] Man-Rong Zhao, Bingyi Song, and Li-Ming Yang*, Two-Dimensional Single-Atom Catalyst TM3(HAB)2 Monolayers for Electrocatalytic Dinitrogen Reduction Using Hierarchical High-Throughput Screening, ACS Appl. Mater. Interfaces 2021, 13, 26109−26122,


[12] Sheng-Yao Lv, Chun-Xiang Huang, Guoliang Li,* and Li-Ming Yang*, Electrocatalytic Mechanism of N2 Reduction Reaction by Single-Atom Catalyst Rectangular TM-TCNQ Monolayers, ACS Appl. Mater. Interfaces 2021, 13, 29641−29653,


[13] Jin-Hang Liu, Li-Ming Yang*, and Eric Ganz, Two-Dimensional Organometallic TM3–C12S12 Monolayers for Electrocatalytic Reduction of CO2, Energy Environ. Mater. 2019, 2, 193–200. https://onlinelibrary.wiley.com/doi/10.1002/eem2.12048

[14] Jin-Hang Liu, Li-Ming Yang*, and Eric Ganz, Electrocatalytic reduction of CO2 by two-dimensional transition metal porphyrin sheets, J. Mater. Chem. A, 2019, 7, 11944-11952. https://pubs.rsc.org/en/content/articlelanding/2019/TA/C9TA01188A#!divAbstract

[15] Jin-Hang Liu, Li-Ming Yang*, and Eric Ganz, Electrochemical reduction of CO2 by single atom catalyst TM–TCNQ monolayers, J. Mater. Chem. A 2019, 7, 3805–3814. https://pubs.rsc.org/en/content/articlelanding/2019/TA/C8TA08677J#!divAbstract

[16] Jin-Hang Liu, Li-Ming Yang*, and Eric Ganz, Efficient and Selective Electroreduction of CO2 by Single-Atom Catalyst Two-Dimensional TM−Pc Monolayers, ACS Sustainable Chem. Eng. 2018, 6, 15494−15502, https://pubs.acs.org/doi/10.1021/acssuschemeng.8b03945

[17] Hui Zhang, Chunli Shang, Li-Ming Yang*, and Eric Ganz, Elucidation of the Underlying Mechanism of CO2 Capture by Ethylenediamine-Functionalized M2(dobpdc) (M = Mg, Sc−Zn), Inorg. Chem. 2020, 59, 16665−16671,


[18] Hui Zhang, Li-Ming Yang*, and Eric Ganz, Formation Mechanism of Ammonium Carbamate for CO2 Uptake in N,N′Dimethylethylenediamine Grafted M2(dobpdc), Langmuir 2020, 36, 14104−14112, https://pubs.acs.org/doi/10.1021/acs.langmuir.0c02750

[19] Hui Zhang, Xin Zheng, Li-Ming Yang*, and Eric Ganz, Properties and Detailed Adsorption of CO2 by M2(dobpdc) with N,NDimethylethylenediamine Functionalization, Inorg. Chem. 2021, 60, 2656−2662, https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c03527

[20] Hui Zhang, Li-Ming Yang*, and Eric Ganz, Adsorption Properties and Microscopic Mechanism of CO2 Capture in 1,1-Dimethyl-1,2-ethylenediamine-Grafted Metal−Organic Frameworks, ACS Appl. Mater. Interfaces 2020, 12, 18533−18540.


[21] Hui Zhang, Li-Ming Yang*, and Eric Ganz, Unveiling the Molecular Mechanism of CO2 Capture in N-Methylethylenediamine-Grafted M2(dobpdc), ACS Sustainable Chem. Eng. 2020, 8, 14616−14626. https://pubs.acs.org/doi/full/10.1021/acssuschemeng.0c05951

[22] Xin Zheng, Hui Zhang, Li-Ming Yang*, and Eric Ganz, CO2 Adsorption Properties of a N,NDiethylethylenediamine-Appended M2(dobpdc) Series of Materials and Their Detailed Microprocess, Cryst. Growth Des. 2021, 21, 2474−2480


This paper is selected to 2021 Emerging Investigators in Crystal Growth & Design


[23] Zhengkun Yang*, Xiaolin Wang, Mengzhao Zhu, Xinyan Leng, Wenxing Chen, Wenyu Wang, Qian Xu, Li-Ming Yang*, and Yuen Wu*, Structural revolution of atomically dispersed Mn sites dictates oxygen reduction performance, Nano Research 2021, 14, 4512–4519


[24] Xiaolin Wang, Li-Ming Yang*, Unveiling the underlying mechanism of nitrogen fixation by a new class of electrocatalysts two-dimensional TM@g-C4N3 monosheets, Applied Surface Science 2022, 576, 151839


[25] Chun-Xiang Huang, Sheng-Yao Lv, Cong Li, Bin Peng, Guoliang Li* and Li-Ming Yang*, Single-Atom Catalysts Based on Two-Dimensional Metalloporphyrin Monolayers for Ammonia Synthesis under Ambient Conditions, Nano Research 2021, in press.

[26] Xiaolin Wang, Li-Ming Yang*, Efficient Modulation of Catalytic Performance of Electrocatalytic Nitrogen Reduction with Transition Metal Anchored N/O-codoped Graphene by Coordination Engineering, J. Mater. Chem. A 2021, in press

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