教育经历 1988.09-1992.06 武汉大学物理系，理论物理，本科 1992.09-1995.06 中国原子能研究院，原子物理，硕士， 导师申庆彪研究员 1995.09-1998.12 中国科学院力学研究所，固体力学，博士，导师王自强院士 工作经历 1999.01 - 2002.07 德国马普协会Fritz-Haber-Institute，博士后， 导师 M. Scheffler 2002.08 - 2004.06 丹麦Aarhus大学物理系，博士后， 导师 B. Hammer 2004.07 - 2015.06 中科院大连化学物理研究所研究员，课题组长 2015.06 - 现在 中国科学技术大学教授 获奖经历 2014 科技部“中青年科技创新领军人才” 2014 中国催化青年奖（中国化学会催化专业委员会） 2012 中国自然科学基金委员会“杰出青年基金”

理论与计算催化化学： 数据驱动催化、能源催化转化、超稳定新催化剂设计

期刊副主编：ACS Catalysis 期刊编委: Catalysis Science and Technology (RSC), Surface Science (Elsevier), Chinese Journal of Catalysis, and Chinese Journal of Chemistry 委员会委员：中国化学会催化专业、理论化学专业、分子反应动力学专业

Bimetallic monolayer catalyst breaks catalytic volcanoes on metal particle size for efficient chemoselective hydrogenation Q. Q. Guan, C. W. Zhu, Y. Lin, E. I. Vovk, X. H. Zhou, Y. Yang, H. C.Yu, L. N. Cao, H. W. Wang, X. H. Zhang, X. Y. Liu, S. Q. Wei, W. X. Li, J. L. Lu; Nat. Catal. accepted Unraveling non-local structures as the dominant factor of X-ray absorption near edge structure through first-principles modeling J. Zhu, Z. H. Zeng, W. X. Li; Boosting Activity and Stability of Metal Single-Atom Catalysts via Regulation of Coordination Number and Local Composition L. L. Wang, C. W. Zhu, C. L. Zhao, J. Gu, L. N. Cao, X. H. Zhang, Z. H. Sun, S. Q. Wei, W. X. Li, J. L. Lu; Bimetallic Cu/Rh Catalyst for Preferential Oxidation of CO in H2: a DFT Study C. W. Zhu, X. K. Gu, W. X. Li; Hydrogen activation over stoichiometric and defective CeO2 surfaces: A first-principles study. Z. H. Chen, C. L. Zhao, J. X. Liu, W. X. Li; J. Uni. Sci. Tech. Chin. in press Quantification of critical particle distance for mitigating catalyst sintering P. Yin, S. L. Hu., K. Qian, Z. Y. Wei, L. L. Zhang, Y. Lin, W. X. Huang, H. F. Xiong, W. X. Li, H. F. Liang; Nat. Commun. 12 (2021) 4865 Synergizing metal-support interactions and spatial confinement boosts dynamics of atomic nickel for hydrogenations J. Gu, M. Z. Jian, L. Huang, Z. H. Sun, A. W. Li, Y. Pan, J. Z. Yang, W. Wen, W. Zhou, Y. Lin, H. J. Wang, X. Y. Liu, L. L. Wang, X. X. Shi, X. H. Huang, L. N. Cao, S. Chen, X. S. Zheng, H. B. Pan, J. F. Zhu, S. Q. Wei, W. X. Li, J. L. Lu ; Nat. Nanotechol. accepted Bridge sulfur vacancies in MoS2 catalyst for reverse water gas shift: A first-principles study H. Y. Su, K. J. Sun, J. X. Liu, X. F. Ma, M. Z. Jian, C. H. Sun, Y. J. Xu, H. B. Yin, W. X. Li; Appl. Surf. Sci. 561 (2021) 149925-149937 Hydroxyl Improving the Activity, Selectivity and Stability of Supported Ni Single Atom for Selective Semi-Hydrogenation M. Z. Jian, J. X. Liu, W. X. Li ; Chem. Sci. 12 (2021) 10290-10298 ZIF-L membrane with a membrane-interlocked-support composite architecture for H2/CO2 separation K. Yang, S. L. Hu, Y. J. Ban, Y. W. Zhou, M. Zhao, Y. F. Xiao, W. X. Li, W. S. Yang ; Sci. Bull. accepted Intrinsic Electrocatalytic Activity for Oxygen Evolution of Crystalline 3d-Transition Metal Layered Double Hydroxides F. Dionigi, J. Zhu, Z. H. Zeng, T. Merzdorf, H. Sarodnik, M. Gliech, L. J Pan, W. X. Li, J. Greeley, P. Strasser ; Angew. Chem. Int. Ed. 60 (2021) 14446-14457 Structure–Sensitivity of Au–TiO2 Strong Metal–Support Interaction Z. Y. Zhang, J. X. Liu, Q. Kun, A. P. Jia, D. Li, J. Hu, J. F. Zhu, W. X. Huang; Angew. Chem. Int. Ed. 60 (2021) 12074-12081 Water enables mild oxidation of methane to methanol on gold single-atom catalysts L. H. Luo, J. Luo, H. L. Li, F. N. Ren, Y. F. Zhang, A. D. Liu, W. X. Li, J. Zeng; Nat. Commun. 12 (2021) 1218 Atomically dispersed Ir/α-MoC catalyst with high metal loading and thermal stability for water-promoted hydrogenation reaction S. W. Li, R. C. Zhao, M. Q. Xu, Y. C. Deng, L. L. Lin, S. Y. Yao, M. Peng, Z. R. Gao, Y. Z. Ge, J. X. Liu, W. X. Li, W. Zhou, D. Ma; Natl. Sci. Rev. (2021) nwab026 Synthesis of iron carbide nanoparticles: Identification of the active phase and mechanism of Fe-based Fischer-Tropsch Synthesis H. B. Zhao, J. X. Liu, C. Yang, S. Y. Yao, H. Y. Su, Z. R. Gao, M. Dong, J. G. Wang, Y. L. Hou, W. X. Li, D. Ma; CCS Chem. 2 (2020) 2712-2724 Ligand Stabilized Ni1 Catalyst for Efficient CO Oxidation M. Z. Jian, C. L. Zhao, W. X. Li; ChemPhysChem 21 (2020) 2417-2425 Crystallographic and Morphological Sensitivity of N2 Activation over Ruthenium H. Lin, J. X. Liu, H. J. Fan, W. X. Li; Chin. J. Chem. Phys. 34 (2021) 263-272 Morphology Evolution of FCC and HCP Cobalt Induced by a CO Atmosphere from Ab Initio Thermodynamics H. Lin, J. X. Liu, H. J. Fan, W. X. Li; J. Phys. Chem. C 124 (2020) 23200-23209 AI-based Descriptor For Predicting Alloy Formation Energys J. C. Li, T. R. Wang, W. Shu, S. L.Hu, R. H. Ouyang, W. X. Li; J. Uni. Sci. Tech. Chin.; accepted Machine-Learning Adsorption on Binary Alloy Surfaces for Catalyst Screening T. R. Wang, J. C. Li, W. Shu, S. L.Hu, R. H. Ouyang, W. X. Li; Chin. J. Phys. Chem. 33(2020)703