DFT studies of Ptn (n=2–13) clusters adsorbed on γ-graphyne

Abstract

In this work, the density functional calculations of the structures of sub-nano scale isolated Pt clusters and absorbed on γ-graphyne, the transition states, and energy barriers of CO catalytic oxidation on Pt4/γ-graphyne are reported. The suitable ratio of length of Pt–Pt bonds to Pt–C bonds is demonstrated to indicate strong adsorption for Pt clusters on the γ-graphyne. Pt4/γ-graphyne catalyst presents similar CO catalytic oxidation activity to Pt Single-Atom Catalysts. This study is helpful to improve the understandings of the catalytic behaviors of metal clusters adsorbed on the graphyne.