教育经历：

2007–2011，清华大学物理系物理专业学士

2011–2017，美国威斯康星大学麦迪逊分校材料科学博士 

工作经历：

2017–2020，美国普林斯顿大学机械工程与航空航天系博士后

2020–至今，北京大学材料学院助理教授

研究领域：

中文

•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。

英文

•Theoretical methods development for modeling proton-coupled electron transfer processes in electrochemical systems, with specific interests in the nuclear quantum effect and the electronic non-adiabatic effect for understanding the PCET processes.

•Ab-initiobased atomic-scale models for catalytic surface reactions in energy conversion systems (CO₂reduction, water splitting, fuel cells).

•Multiscale models for electrode/electrolyte interfaces in Li ion batteries.

荣誉与奖励：

2021年国家海外高层次人才引进计划青年项目

主要学术兼职：

2022年3月至今，北京科学智能研究院（AISI）顾问

代表性论文：

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 Li_xCoO₂ 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)