Computational study of the catalytic reaction mechanisms at atomic scale using Kohn-Sham density functional theory to identify the dominant reaction mechanism, the key reaction intermediates and the catalytic reactivity descriptors and further design novel heterogeneous and homogeneous catalysts based on these identified descriptors and predicted trends for CO2 capture and conversion, natural gas conversion, polymerization and green energy generation.

Heterogeneous Catalysis

Computational study and predict materials for direct capture and conversion of CO2 to commercially valuable products and promising liquid hydrogen carriers (e.g., CO, HCOOH, CH3OH).

Development of cost-effective methods to convert natural gas to liquid fuels and chemicals would greatly enhance its value.

Homogeneous Catalysis

Fundanmanetal understanding the mechanims for the activation of small molecules (e.g., CH4, H2, CO2, N2, and NO) to develop innovative and efficient strategies for more economical and environmentally-friendly molecular catalysts with low-cost and high efficiency for the activation of small molecules.

Computational Screening

Explore the descriptors that govern the catalytic properties and develop highly efficient screening technology to facilitate the discovery of new catalysts.