Structural, electronic and catalytic properties of AgnSnn (n = 2–14) clusters by density functional theory

Abstract

Density functional theory (DFT) calculations of clusters were carried out to investigate the structural and electronic properties of Ag_nSn_n (n = 2–14) clusters. Their lowest energy structure, average binding energy, second-order differential energy, HOMO–LUMO energy gap and density of states were analyzed. The reactions of carbon monoxide and oxygen on the Ag₈ cluster and Ag₄Sn₄ cluster were compared to measure the adsorption and catalytic properties of the Ag₄Sn₄ cluster. The results show that Ag atoms gather together and are encapsulated by peripheral Sn atoms. The Ag₄Sn₄ cluster has a magic size. The sp-hybridization plays a crucial role in Ag_nSn_n clusters. For both CO and O₂ adsorption, the effect of the Ag₄Sn₄ cluster is better than that of the Ag₈ cluster. The addition of an equal proportion of Sn atoms enhanced the catalysis compared to the Ag₈ cluster with the same number of atoms. Our results suggest that the addition of Sn atoms can be an efficient and attractive way of tuning the adsorption ability and reactivity of silver clusters and can provide constructive input for the design of efficient nanocatalysts.