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Shenzhen Xu
Ph.D., Assistant Professor
Department of Energy and Resources Engineering
College of Engineering, Peking University
  • Office Add: 46 Haidian Rd, Peking University Ziyuan West Building, Rm 2301, Beijing, China 100871
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  • 2017/08 PhD      University of Wisconsin - Madison, Materials Science and Engineering
  • 2011/07 BS       Tsinghua University, Physics

Professional Experience

2020/09 – Present Assistant Professor, College of Engineering, Peking University

2017/09 – 2020/08 Postdoctoral Research Associate, Princeton University

Research Areas

Catalysis, Surface chemistry, Thermodynamics, DFT atomic modeling

Research Profile

The world’s total energy consumption is expected to increase by 30% to 50% in the next 20 years. This ever-expanding energy demand, coupled with an excessive emission of greenhouse gases, prompts the scientific efforts on novel energy technologies. One promising direction is the development of heterogeneous (photo)electrochemical systems, where catalytic reactions of energy conversion/utilization could proceed on materials’ surfaces with a relatively high efficiency under an ambient condition.

However, many challenges must be overcome before achieving economical and large-scale application. The improvements should be focused on accelerating the reaction rate and reducing the energy dissipation during the reactions. The key is the development of approaches to fine-tune the surface redox steps involving electron transfer. Introducing new physics and chemistry into the heterogeneous (photo)electrochemical systems could inspire novel strategies for catalyst design. The effects of exotic surface states on the electrochemical reactions, and the mechanism of active surface atoms catalyzing redox reactions, will be of major interest to my research group in the future. Aided by the powerful tool of ab-initio-based atomic-level simulations, my group will make efforts to elucidate the interplay of the exotic surface states and active surface atoms with adsorbed intermediates. Moreover, based on our understanding of the underlying mechanisms, we will carry out calculations to find out good descriptors that could represent the systems’ catalytic performance. The descriptors then will guide us to optimize catalysts and accelerate our materials screening process.

Selected Recent Publications

  1.  S. Xu, E. A. Carter, “Oxidation state of GaP photoelectrode surfaces under electrochemical conditions for photocatalytic CO2 reduction”, The Journal of Physical Chemistry B, 124, 2255-2261, (2020)
  2. S. Xu, E. A. Carter, “Optimal functionalization of a molecular electrocatalyst for hydride transfer”, Proceedings of the National Academy of Sciences, 116, 22953-22958, (2019)
  3. 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)
  4. S. Xu, E. A. Carter, “Theoretical insights into heterogeneous (photo)electrochemical CO2 reduction”, Chemical Reviews, 119, 6631-6669, (2019)
  5. S. Xu, L. Li, E.A. Carter, “Why and how carbon dioxide conversion to methanol happens on functionalized semiconductor photoelectrodes”, Journal of the American Chemical Society, 140, 16749-16757, (2018)
  6. S. Xu, R. Jacobs, D. Morgan, “Factors controlling oxygen interstitial diffusion in the Ruddlesden-Popper oxide La2-xSrxNiO4+”, Chemistry of Materials, 30, 7166-7177, (2018)
  7. S. Xu, E. A. Carter, “2-pyridinide as an active catalytic intermediate for CO2 reduction on p-GaP photoelectrodes: lifetime and selectivity”, Journal of the American Chemical Society, 140, 8732-8738, (2018)
  8. S. Xu, G. Luo, R. Jacobs, S. Fang, M. Mahanthappa, R. Hamers, D. Morgan, Ab-initio modeling of electrolyte molecule Ethylene Carbonate decomposition reaction on Li(Ni,Mn,Co)O2 cathode surface”, ACS Applied Materials and Interfaces, 9, 20545-20553, (2017)
  9. S. Xu, J.F. Lin, D. Morgan, “Iron partitioning between ferropericlase and bridgmanite in the Earth's lower mantle”, Journal of Geophysical Research: Solid Earth, 122, doi:10.1002/2016JB013543, (2017)
  10. S. Xu, R. Jacobs, C. Wolverton, T. Kuech, D. Morgan, “Nanoscale voltage enhancement at cathode interfaces in Li-ion batteries”, Chemistry of Materials, 29, 1218-1229, (2017)
  11. S. Xu*, R. Jacobs*, H.M. Nguyen*, S. Hao, M. Mahanthappa, C. Wolverton, D. Morgan, “Lithium transport through lithium-ion battery cathode coatings”, Journal of Materials Chemistry A, 3, 17248-17272, (2015) * These authors contributed equally
  12. S. Xu, S.H. Shim, D. Morgan, “Origin of Fe3+ in Fe-containing, Al-free mantle silicate perovskite”, Earth and Planetary Science Letters, 409, 319-328, (2015)