(1) A chemical reaction on solid surfaces is complicated with many possible reaction pathways. We aim to establish the correlation of adsorption free energies of various intermediates in all elementary processes and find out the most favorable reaction pathways.
(2) An ab initio microkinetic modelling can help us to determine the limiting steps and mechanism over a set of reactivity ranges. Then, an unconventional structure-function correlation can be established from atomistic level based on the understanding of mechanisms and rates.
(3)An electrochemical reaction is significantly affected by the chemical potential of electron and proton. We aim to develop accurate and practical methods to deal with the potential-dependent kinetics in electro-catalysis.
(1) 2021.04-2024.04: German Research Foundation Mercator Fellow
(2) 2020.01-2020.12: Liaoning BaiQianWan Talents Program
(3) 2020.01-2022.12: The Excellent Young Talents in Liaoning Province
(4) 2019.04-2024.04: Excellent Youth Da-Yu Zhang Scholar
 C. Guo, X. Fu, J. Long, H. Li, G. Qin, A. Cao, H. Jing, J. Xiao*, Toward computational design of chemical reactions with reaction phase diagram, WIREs Comput. Mol. Sci., 2021, 11, 5, e1514 (invited review).
 A. Li, S. Kong, C. Guo, H. Ooka, K. Adachi, D. Hashizume, Q, Jiang, H. Han, J. Xiao*, R. Nakamura*, Enhancing the stability of cobalt spinel oxide towards sustainable oxygen evolution in acid, Nature Catalysis, 2021, accepted.
 J. Long, S. Chen, Y. Zhang, C. Guo, X. Fu, D. Deng*, J. Xiao*, Direct electrochemical ammonia synthesis from nitric oxide, Angew. Chem. Int. Ed. 2020, 59, 9711-9718.
 T. Zheng, C. Liu, C. Guo, M. Zhang, X. Li, Q. Jiang, W. Xue, H. Li, A. Li, C. Pao, J. Xiao*, C. Xia*, J. Zeng*, Copper-catalyzed exclusive CO2 to pure formic acid conversion via single-atom alloying, Nature Nanotechnology, 2021, 16, 1386-1393.
 X. Fu, J. Li, J. Long, C. Guo, J. Xiao*, Understanding the product selectivity of syngas conversion on ZnO surfaces with complex reaction network and structural evolution, ACS Catalysis, 2021, 11, 12264-12273.