Theory and simulation in heterogeneous gold catalysis†
Abstract
This critical review covers the application of quantum chemistry to the burgeoning area of the heterogeneous oxidation by Au. We focus on the most established reaction, the oxidation of CO at low temperature. The review begins with an overview of the methods available comparing the treatment of the electron–electron interaction and relativistic effects. The structure of Au particles and their interaction with
- This article is part of the themed collection: Gold - Chemistry, Materials and Catalysis