Density Functional Study on the Structures and Adsorption Properties of <scp>PtAg_<i>n</i></scp> (<i>n</i> = 1–16) Clusters

ABSTRACT The structures and properties of PtAg n ( n = 1–16) clusters have been studied by density functional theory (DFT). The Tpssh/def2‐TZVP method is chosen in this work. Calculations reveal that the structures of PtAg n ( n = 1–16) clusters are planar structures when n = 1–3, while they present three‐dimensional structures when n = 4–16. The coordination number of the Pt atom in PtAg n ( n = 1–16) clusters are in the range of 1–11. Pt atoms in PtAg n ( n = 1–16) clusters prefer to locate in the centers of the structures. The electronic structures are compared with available experimental and theoretical data. The stability analysis manifests that the clusters have odd‐even stability properties. The study of catalytic properties on PtAg n ( n = 1–16) clusters perform similar interactions with one CO molecule. The Pt atom favors interacting with the carbon terminal of the CO molecule. According to the thermodynamic property study, the adsorption reactions of PtAg n ( n = 1–16) and CO are all spontaneous. The stability of PtAg n CO ( n = 1–16) clusters present odd‐even properties. The projected density of states (PDOS) study reveals that the orbital hybridization phenomenon is present between the Pt and C atoms in the PtAg 6 CO cluster.