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摘要
Noble metals supported on TiO2 surfaces have shown extraordinary photocatalytic properties in many important processes such as hydrogenation, water splitting, degradation of hazards, and so on. Using density functional theory calculations, this work has systematically investigated the microstructure and electronic structure of three different Au-9 isomers loaded on anatase TiO2(001) surface. The calculated results show that the interaction between the Au-9 cluster and the TiO2 support is closely related to the adsorption site and the stability of the Au-9 cluster in the gas phase. The adsorption energy of the 2D configuration is larger than that of the 3D configuration of the Au-9 cluster, owing to the stronger interactions between more adsorption sites. The stable adsorption site for Au-9 clusters deposited on the anatase TiO2(001) surface tends to be the O-2c-O-2c hollow site. The presentation of the MIGS of the Au-9 cluster, the disappearance of surface states of the TiO2(001) surface, and the shifting of the Fermi level from the top of the valence band to the bottom of the conduction band suggest strong interactions between the Au-9 clusters and the TiO2(001) surface. Importantly, the electron transfer from the Au-9 clusters to the TiO2 support occurs mainly through Au-O-2c interactions, which are mainly localized at the contact layer of the Au-9 clusters. These conclusions are useful to understand various physical and chemical properties of noble metal clusters loaded onto an oxide surface, and helpful to design novel metal/semiconductor functional composite materials and devices.
- 出版日期2017-9-7
- 单位昆明理工大学
