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

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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… Click to show full abstract

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.

Keywords: adsorbed graphyne; dft studies; ptn clusters; studies ptn; clusters adsorbed

Journal Title: Vacuum
Year Published: 2021

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