Theoretical study of H2O and O-2 adsorption on Au small clusters

Hybrid Density functional calculations have been carried out for Au-10, Au-10-H2O, Au-10-HO2, and Au10H2 O-O-2 model clusters. The results show that all the Au-10 clusters examined have a weak interaction with H2O and neutral and negatively charged Au-10 clusters have a weak interaction with O-2. Moreover, it is also found that the negative charge densities of O-2 were greatly increased in the case of the coadsorption of O-2 and H2O on the surface of the negatively charged Au-10. These findings suggest that the presence of H2O enhances the activation of O-2 on the surface of an Au cluster.