CO oxidation on Cu-doped Ag clusters

Abstract

The CO oxidations on neutral and negatively charged isolated Ih-Ag12Cu clusters have been investigated by density functional theory calculations. The Ih-Ag12Cu is relatively more stable than the Ih-Ag13. CO and/or O2 molecules are more easily adsorbed on Ag12Cu clusters than on Ag13. CO preadsorption on Ag12Cu increases the capacity of CO + O2 coadsorption. The configurations of CO + O2 coadsorptions affect first energy barrier (E a ), and excess charges improve CO oxidations for most coadsorption configurations of CO + O2 coadsorptions on Ag12Cu clusters. The Ag12Cu appears to be a good candidate for CO oxidation catalyst.