Theoretical study of H2O and O2 adsorption on Au small clusters

Hybrid Density functional calculations have been carried out for Au 10 , Au 10 -H 2 O, Au 10 -O 2 , and Au 10 -H 2 O-O 2 model clusters. The results show that all the Au 10 clusters examined have a weak interaction with H 2 O and neutral and negatively charged Au10 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 H 2 O on the surface of the negatively charged Au 10 . These findings suggest that the presence of H 2 O enhances the activation of O 2 on the surface of an Au cluster.