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. 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. Phys. Chem. Chem. Phys, 2022, 24, 15511-15521.

2. S. Xu*, B. Song, Surface-functionalized boron arsenide as a photocathode for CO₂ reduction. J. Phys. Chem. C, 2021, 125, 21424-21433 .

3. S. Xu, E. A. Carter*, CO₂ Photoelectrochemical Reduction Catalyzed by a GaP(001) Photoelectrode. ACS Catal. 2021, 11, 1233-1241 .

4. S. Xu, E. A. Carter*, Optimal functionalization of a molecular electrocatalyst for hydride transfer. PNAS 2019, 116, 22953-22958 .

5. S. Xu, E. A. Carter*, Balancing competing reactions in hydride transfer catalysis via catalyst surface doping: the ionization energy descriptor. J. Am. Chem. Soc. 2019, 141, 9895-9901.

6. S. Xu, E. A. Carter*, Theoretical insights into heterogeneous (photo)electrochemical CO₂ reduction, Chem. Rev., 2019, 119, 6631-6669.