Xu ShenZhen Lab

About us

Supervised by Prof. Shenzhen Xu, a research group at the School of Materials Science and Engineering, Peking University specializes in utilizing ab-initio or machine-learning-assisted calculations to simulate complex (electro)chemical processes on surfaces of various materials in the research field of energy conversion/storage technologies.

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Research

Research Interests

Our main research directions.

Method Development for Studying NQEs in Electrochemical Surface Reactions

We develop theoretical methods aiming to investigate the nuclear quantum effects (NQEs) in surface reactions involving hydrogen transfer under a grand canonical constant-potential condition.

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Battery materials simulations assisted by machine-learning force field

We apply and develop machine-learning-potential accelerated methods to explore a variety of challenging scientific problems in the cathode/anode materials and cathode-electrolyte interfacial systems in Li-ion batteries.