Density functional theory study of CO oxidation by O2 on Aun (n = 11, 13 and 14) clusters as catalysis: From a comparative review

Abstract

The CO oxidation mechanisms on the selected planar and spatial Au11, Au13 and Au14 clusters were investigated systematically with G09 program package. Carbon monoxide adsorbs to the Au atoms with the lowest coordination numbers, and after CO oxidation occurring at the peaks and edges of planar Au clusters, the clusters continue to maintain planarity. However, the energy barrier of the CO oxidation at the interior Au atoms of planar Au11 cluster is much higher, and the Au plane is destroyed after the first-step oxidation. The cluster structures of nonplanar Au clusters will be destroyed after CO oxidation.