Rational Design of Ag38 Cluster Supported by Graphdiyne for Catalytic CO Oxidation

Clusters with precise numbers of atoms can exhibit unique and unexpected properties due to their size-dependent active sites. Besides, to obtain the superior stability and catalytic activity, an appropriate substrate can prevent the metal clusters aggregating as well as change the geometric and electronic structures of metal clusters. In this study, the catalytic oxidation of CO on the Ag38 cluster supported by graphdiyne (Ag38–GDY) is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations, which provide an intensive understanding of its catalytic properties. Moreover, the process of CO oxidation on the Ag38–GDY system has a high activity with low energy barrier (0.26 eV), which originates from the intrinsic activity of Ag38 cluster and the vital role of GDY.