论文著作：
1. W. Chen, S. Xu*, “Unraveling the Complete Mechanism of the NH3 Selective Catalytic Reduction of NO over CeO2”, ACS Catalysis, 13, 15481-15492, (2023)
2. B. Jin, T. Hu, K. Yu, S. Xu*, “Constrained Hybrid Monte Carlo Sampling Made Simple for Chemical Reaction Simulations”, Journal of Chemical Theory and Computation, 19, 7343-7357, (2023)
3. M. Sun, S. Xu*, “Theoretical Study on Improving the CO2 Reduction Performance of the Cu2ZnGeS4 Photoelectrode via Doping and Surface Engineering”, The Journal of Physical Chemistry C, 127, 12931-12941, (2023)
4. F. Fu, X. Wang, L. Zhang, Y. Yang, J. Chen, B. Xu, C. Ouyang*, S. Xu*, F.Z. Dai*, W. E., “Unraveling the Atomic-scale Mechanism of Phase Transformations and Structural Evolutions during (de)Lithiation in Si Anodes”, Advanced Functional Materials, 2303936, (2023)
5. T. Hu, F. Dai, G. Zhou, X. Wang, S. Xu*, “Unraveling the Dynamic Correlations between Transition Metal Migrations and the Oxygen Dimer Formation in the Highly Delithiated LixCoO2 Cathode”, The Journal of Physical Chemistry Letters, 14, 3677-3684, (2023)
6. W. Chen, X. Wang*, S. Xu*, “Investigation of intrinsic catalytic mechanism for NO oxidation to NO2 in CeO2 used for NO removal”, Chemical Engineering Journal, 460, 141801, (2023)
7. T. Hu, J. Tian, F. Dai, X. Wang, R. Wen*, S. Xu*, “Impact of the Local Environment on Li Ion Transport in Inorganic Components of Solid Electrolyte Interphases”, Journal of the American Chemical Society, 145, 1327-1333, (2023)
8. Y. Liu, X. Ding, M. Chen, and S. Xu*, “A Caveat of the Charge-Extrapolation Scheme for Modeling Electrochemical Reactions on Semiconductor Surfaces: An Issue Induced by a Discontinuous Fermi Level Change”, Physical Chemistry Chemical Physics, 24, 15511-15521, (2022)
9. S. Xu, E. A. Carter*, “CO2 Photoelectrochemical Reduction Catalyzed by a GaP(001) Photoelectrode”, ACS Catalysis, 11, 1233-1241, (2021)
10. S. Xu, E. A. Carter*, “Balancing competing reactions in hydride transfer catalysis via catalyst surface doping: the ionization energy descriptor”, Journal of the American Chemical Society, 141, 9895-9901, (2019)
许审镇
北京市
研究领域：
精细化工
研究方向：
•电化学系统中质子-电子耦合表面反应的理论模拟方法开发，特别关注氢核量子效应和电子非绝热效应在电催化过程中作用的研究。
•能量转化系统中（CO2还原、水分解、燃料电池）表面催化反应机理的第一性原理模拟。
•锂电池体系中电极/电解液界面的多尺度模拟。
所在单位：
北京大学
