Theoretical understanding and design of supported metal heterogeneous nanocatalysts

Abstract

Nanocatalysis is a subject of outmost importance in present days, due to its great potential in modern manufacture of chemical products, and also in other fields such as pollution and environment control. In this thesis, quantum mechanical calculations are carried out to illustrate and discuss supported metal nanocatalysts, to show how some basic concepts in physics, chemistry and material sciences can be employed to understand and design new catalysts, and to find novel and practical methodologies to control their catalytic performance. We have studied conventional oxides and the newly-discovered graphene as supports for various metal nanocatalysts. Effects of metal-insulator transition (MIT) in oxides on the catalytic performance of Au nanocatalysts have been explored for the first time. For graphene, effects of mechanical strain, defects and single metal embedding have been thoroughly discussed. We expect these results to shed light in the future design of high efficient and low-cost heterogeneous catalysts.