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Shenzhen Xu

Assistant Professor

Email address: xushenzhen@pku.edu.cn

Office: RM2301, Ziyuan West Building, Peking University, Haidian District, Beijing 100871, P.R.China, 100871

Group Website:http://xuectl.pku.edu.cn/


RESEARCH INTERESTS

Our group focuses on simulations of complicated reaction processes on materials’ surfaces by ab-initio based models. We aim to describe complete surface-reaction pathways and mechanisms via multiscale modeling schemes. Regarding the limitations of current modeling approaches for electrochemical surface reactions, we are also interested in the development of simulation methods in the relevant fields.


EDUCATION

2011–2017, Ph.D., Department of Materials Science and Engineering, University of Wisconsin - Madison (Supervisor: Professor Dane Morgan)

2007–2011, B.S., Physics Department, Tsinghua University


PROFESSIONAL EXPERIENCE

2020–present, Assistant Professor, School of Materials Science and Engineering, Peking University

2017–2020, Postdoc, Department of Mechanical and Aerospace Engineering, Princeton University (Advisor: Prof. Emily A. Carter)


SELECTED PUBLICATIONS

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)