Heterogeneous catalysis plays an important role in shaping our society, such as petroleum refining, ammonia synthesis, vehicle exhaust emissions. Current challenging are how to relieve the dependence on limited fossil resources, reduce carbon dioxide emission and its impact on environment. Further develeopment of new environmental-friendly catalytic processes and technologies, catalysts with higher activity and selectivity, replacemebt of precious transition metals with cheap and abundant elements, are required. The ultimate goal for study of heterogeneous catalysis is unrevealing nature of the catalytic reactions at the atomic scale, and rationalizing design of the catalysts with desired functional.
Functional of the catalysts is decided essentially by its electronic properties, which can be described in best by quantum chemistry. So far, theoretical and computational quantum chemistry achieved great success for small molecules, clusters, and gas phase reactions. For heterogeneous catalysis, one has to consider in addition the influence of nanoparticle size & shape, support and interface, reaction environments, just named a few. To address these questions, extensive density functional theory and multi-scaling simulation are employed and developed in our group. In particularly, our research focuses on following three “S”:
- Sensitivity of Structural Effect: Crystalline Phase, Size and Morphology
- Selectivity of Catalytic Reaction for Syngas and Methanol
- Stability of Supported Nanoparticles under Reaction Conditions