Strong Interaction between Gold and Anatase TiO2(001) Predicted by First Principle Studies

The adsorption of gold clusters (Au-n, n = 1-10) on the minority surface, (001), of anatase titanium dioxide (TiO2) has been studied in the framework of density functional theory. Various adsorption geometries of gold (Au) clusters on clean, unreconstructed TiO2(001) have been investigated. It is found the adsorption of gold on TiO2(001) is much stronger than that on the majority surface, (101). Due to the strong interfacial bonding, the valence electrons of gold have been highly delocalized and dominate the highest occupied frontier orbitals of Au/TiO2(001). Consequently, it is predicted that the support of TiO2(001) may offer better catalysis performance than conventionally used TiO2(101).