(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 initiomicrokinetic 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) 2020.01-2020.12: The National Thousand Talents for Young Professionals
(2) 2019.05-2024.05: The Excellent “Zhang Dayu” Young Scholar
(3) 2020.01-2020.12: The Excellent Young Talents in Liaoning Province
 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.
 Y. Shi# , Y. Ji# , J. Long# , Y. Liang, Y. Liu, Y. Yu, J. Xiao*, B. Zhang*, Unveiling hydrocerussite as an electrochemically stable active phase for efficient carbon dioxide electroreduction to formate, Nature Commun, 2020, 11, 3415.
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 [X. Liu#, J. Xiao#], H. Peng, X. Hong, K. Chan, J.K. N？rskov*, Understanding Trends in Electrochemical Carbon Dioxide Reduction Rates, Nat. Commun., 8, 15438, 2017.
 [Z. Zhang#, J. Xiao#,] X. Chen, S. Yu, L. Yu, R. Si, Y. Wang, S. Wang, X. Meng, Z. Tian, D. Deng*, Reaction Mechanisms of Well-defined Metal-N4 Sites in Electrocatalytic CO2 Reduction, Angew. Chem. Int. Ed. 2018, 2018, 57, 16339-16342.