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

In this work, the density functional calculations of the structures of sub-nano scale isolated Pt clusters and absorbed on gamma-graphyne, the transition states, and energy barriers of CO catalytic oxidation on Pt-4/gamma-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 gamma-graphyne. Pt-4/gamma-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.

Automated summary

This work presents density functional calculations of Pt clusters on gamma-graphyne and their catalytic activity in CO oxidation, revealing that Pt-4/gamma-graphyne catalyst shows similar performance to Pt Single-Atom Catalysts. The study enhances understanding of the catalytic behaviors of metal clusters adsorbed on graphyne.