▎ 摘　　要

We applied periodic density-functional theory to investigate the interaction of a Pt-13 cluster on graphene oxide (GO) sheets at varied ratios of oxygen to carbon and on a pristine graphene sheet. Relative to a pristine graphene sheet, the existence of oxygen atoms in an appropriate proportion in the formation of graphene oxide enhanced the adsorption capability of a Pt-13 cluster. The O/C ratio of GO sheets had the following influences on the Pt-13 cluster adsorption behavior: (i) for O/C ratio < 0.125, the Pt-13 cluster abstracted the neighboring oxygen atom from a GO sheet to form Pt13O, or aggregated with an adjacent cluster to form a larger cluster; (ii) for O/C ratio = 0.125, the Pt-13 cluster was stabilized and dispersed on the GO sheet. We calculated also the adsorption behavior of carbon monoxide on a Pt-13/GO sheet; a strong interaction between the Pt-13 cluster and the GO sheet modulated the electronic structure of the Pt-13 cluster, thus decreasing the CO adsorption energy, which in turn decreased the combined barriers, CO + O and CO + OH, in the water-gas shift reaction (WGSR) and improved the CO tolerance of the Pt catalyst.