Group
PI
He is mainly engaged in computational chemistry and theoretical catalysis research which aims at rational screening and design of catalysts. The research focuses on the development of catalytic activity theories and new methods, the establishment of new catalytic mechanisms and structure-activity relationships for metal and oxide materials, as well as the optimal control and theoretical prediction of catalytic materials for energy/environmental systems such as photoelectric conversion and water decomposition for hydrogen production.
He is mainly engaged in the researches of activity theory and software development, which are related to catalytic reaction kinetics and its application in catalyst design.
Research
Our group is from the Computational Chemistry Center of East China University of Science and Technology, mainly engaged in theoretical simulation research of energy catalysis, environmental catalysis, structure and properties of various materials, and design or screening of composite catalyst with high selectivity. The main research directions are as follows.
First-principles calculation and microkinetic analysis of hetrogeneous reactions.
Green chemistry from the perspective of theoretical chemists.
Accurately fitting the high-dimensional potential with advanced machine learning methods.
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