理论催化研究组/李微雪研究员

Theoretical Catalysis Group / Prof. Wei-Xue Li

[中文]

Reasearch direction
Theory and computational materials catalytic chemistry, and heterogeneous catalysis reaction theory. Main research interest is the research of structure-activity relationship and modulation rule between(nano) material composition, size, morphology, etc and catalytic reaction activity and selectivity in nano and micro atomic scale, through Density Functional Theory of quantum mechanics based on massively parallel computing and. Devoted to developing multi-scale method of microscopic dynamics theory under in situ reaction situation to reveal the microscopic nature of heterogeneous catalysis reaction and provide beneficial guidance for exploration and design of catalytic new material and new reaction.
Recent research direction::
  1. Catalytic reaction structure-sensitivity study: Starting from first principles calculation, study CO activation, C-C bonds form, reforming reaction; Focus is phase catalytic material, morphology, size effect on the catalytic reaction activity and selectivity and regulation.
  2. Catalytic materials stability theory research: Develop dynamic theory and methods describing catalytic materials structure evolution and stability under in situ reaction conditions.
State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences,
Zhongshan Road 457, Dalian 116023, China