▎ 摘　　要

Via ab initio calculations, we predict that compared with pristine graphene, graphene oxide (GO) is a much better candidate for support of metal (in particular, gold) nanocatalysts in terms of activity and feasibility. Using Au-8 clusters supported on GO as model catalysts, we show that the reaction barrier of the catalyzed CO oxidation can be greatly reduced from around 3.0 to 0.2 eV without the need of defects or strain in the underlying support. The origin of the substantially enhanced activity of Au catalysts is the charge transfer between the GO and supported Au clusters, resulting in activated positively charged Au-8 clusters. Both Langmuir-Hinshelwood and Eley-Rideal mechanisms of the reaction are investigated. We expect our theoretical predictions to stimulate new experiments in the application of GO, one of the most important chemical derivative of graphene, in nanocatalysis.