PNNL

Abstract

First principles simulations and global optimization predict new mode of binding of 13-atom Pt clusters with defects on graphene surface, that significantly enhances their stability. Pt clusters were found to firmly bind to monovacancies in configuration transacting the vacancy site, while retaining the integrity of the cluster and bulk-like interatomic distances. Diffusion calculations support tight anchoring of Pt cluster to monovacancy. Pt cluster adsorbed on stoichiometric graphene or other common defects exhibit a different mode of adsorption and only decorate one side of graphene surface. The results of this study reveal strong influence of defect chemistry on the structure and mobility of adsorbed Pt nanoclusters and have important implications for catalytic and gas sensing applications of graphene-metal hybrid materials