Theoretical investigation of gold based model catalysts

With potential applications in various fields, gold related catalysts have received intensive attentions. In the past decade, mechanisms of gold catalysis for low-temperature CO oxidation, NO (x) oxidation/reduction, selective oxidation of alcohols have been investigated both experimentally and theoretically based on model catalysts using free or supported gold nanoparticles and single crystal gold surfaces. In this short review, we summarize recent theoretical studies on molecular oxygen activation process, water or hydroxyl involved oxidation reaction, and also the effect of local structure on the reactivity and selectivity.