DFT studies of interaction between O2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation

Density functional and ab initio molecular orbital (MO) calculations have been carried out for the AuO, AuO2, AuO2−, and the Au13O2 clusters. The results show that the surface atoms of the icosahedral Au13 cluster are negatively charged and the anionic Au atoms in the cluster have a stronger interaction with O2 than a neutral Au atom. These findings suggest that the negatively charged surface Au atoms on the surface of the Au clusters are the active sites for oxygenation on the supported and unsupported Au catalysts.