Theoretical study of H2O and O2 adsorption on Au small clusters

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Abstract

Hybrid Density functional calculations have been carried out for Au10, Au10-H2O, Au10-O2, and Au10-H2 O-O2 model clusters. The results show that all the Au10 clusters examined have a weak interaction with H2O and neutral and negatively charged Au10 clusters have a weak interaction with O2. Moreover, it is also found that the negative charge densities of O2 were greatly increased in the case of the coadsorption of O2 and H2O on the surface of the negatively charged Au10. These findings suggest that the presence of H2O enhances the activation of O2 on the surface of an Au cluster.

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