- Postdoc, Chemistry, University of Minnesota
- Postdoc, Chemical Engineering, University of Pittsburgh
- Ph.D., Chemical Engineering, Tianjin University
- B.S., Chemical Engineering, Tianjin University
Research Interests or Expertise
- Using state-of-the-art quantum chemistry calculations and kinetic modeling to investigate the catalyst structures, reaction mechanisms, thermodynamics and kinetics of catalytic reactions at the molecular level.
- Exploring structure-function relationships to identify the physical and chemical descriptors that govern catalytic activity for large-scale computational screening, and further guide catalysts design.
- Constructing open-access DFT database and combine with big data and machine learning for the novel materials discovery.
- Developing new computational methods and models for catalysis.
Our group works on a wide range of materials including metal, metal oxides, metal
complexes, zeolites, metal organic frameworks, as well as other hybrid materials for
heterogeneous and homogeneous catalysis. The ultimate goal is to use computational
modeling to study, predict and design multi-functional materials for the applications
relating to energy and environment, such as CO2 capture and conversion, natural gas
conversion, polymerization and
green energy generation.