2019 Volume 62 Issue 6 Pages 344-349
We investigated the adsorption states and diffusion behavior of Pt and Fe atoms on pristine and various light-element-doped graphene using first-principle calculations based on density functional theory to reveal the support that can keep particle size of metal clusters for a long time. We show a weak interaction between Pt, Fe atoms and pristine graphene. The corresponding diffusion barrier for a Pt atom on pristine graphene is only 0.14 eV, which causes rapid agglomeration of Pt clusters. However, light-element-doped graphene shows large diffusion barrier for metal atoms. Notably, O, Si and P doped graphene show large diffusion barrier for both Pt and Fe atoms. Therefore, these light-element-doped graphene is a promising support for Pt and Fe clusters.
