A density functional theory study of carbon monoxide adsorption on platinum-doped gold clusters

Abstract

An all-electron scalar relativistic (AER) calculation on Au n PtCO ( n = 1–12) clusters had been performed using density functional theory (DFT) with the generalized gradient approximation (GGA) at Perdew-Wang 91 (PW91) exchange-correlation functional level. The CO molecule prefers to be adsorbed on Pt in Au n Pt ( n = 1–12) clusters. The introduction of impurity Pt strengthens the adsorption toward CO molecule and then promotes the reactivity enhancement of CO molecule. The CO molecule is also more favorable to be adsorbed by the even-numbered Au n Pt clusters with closed-shell electronic structure.