Supervised by Professor Shenzhen Xu, the research group at the School of Materials Science and Engineering, Peking University.
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.
Find MoreOur main research directions.
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.
Find Related PublicationWe 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.
Find Related PublicationJun 25, 2024
Congratulations to Fangjia Fu for a new publication on npj computational materials
Read MoreJun 10, 2024
Congratulations to Linhan Xu for a new publication on ACS Catalysis
Read MoreApr 21, 2024
Congratulations to Taiping Hu for a new publication on Advanced Functional Materials
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