关键词: 氧化钨, TiO₂, 负载, 密度泛函理论

The nonstoichiometric tritungsten oxide cluster (W₃O₁₀) deposited on the TiO₂(110) surface has been investigated using first-principles density functional theory calculations. Various possible configurations are considered which are mainly derived from molecular dynamics simulations and ab initio thermodynamic analysis. The result shows that, the most stable configuration is derived from the W₃O₁₀ cluster that is unstable in gas phase. There are six new bonds including four Ti—O and two W—O bonds are formed at the interface. After deposition of W₃O₁₀, the TiO₂(110) surface is no longer show the semiconducting character and the obvious charge transfer occurring between the substrate and cluster, resulting in a moderate increase of work function. Our works indicate that it may be a possible way to stabilize the unstable cluster in gas phase by depositing on the solid surface.

Key words: tri-tungsten oxide clusters, TiO₂ surface, deposition, density functional theory