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.

中文翻译：

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吸附在 γ-石墨烯上的 Ptn (n=2-13) 簇的 DFT 研究

摘要 在这项工作中，报道了亚纳米尺度孤立的 Pt 簇结构的密度泛函计算和吸附在 γ-石墨烯上，过渡态和 CO 催化氧化在 Pt4/γ-石墨烯上的能垒。适当的 Pt-Pt 键与 Pt-C 键的长度比表明 Pt 簇在 γ-石墨烯上有很强的吸附。Pt4/γ-石墨烯催化剂表现出与 Pt 单原子催化剂相似的 CO 催化氧化活性。该研究有助于提高对吸附在石墨炔上的金属簇的催化行为的理解。