纳米尺寸的钛氧团簇是纳米二氧化钛半导体光催化剂的最理想的模型分子。本项目将制备一系列非金属掺杂的钛氧团簇，用于模拟非金属掺杂对二氧化钛光/电/光电性质的调控，筛选具有可见光应答特性的团簇结构；并进一步通过实验结合理论模拟，对团簇电子结构和光电性质进行深入研究，并建立相应的构效关系，探讨非金属杂原子对钛氧团簇能带和光电性能调控的分子机制。从而获得可用于可见光光/光电催化的非金属掺杂钛氧团簇，并为解决二氧化钛非金属掺杂的一些基本机理问题提供分子模型和理论支持。

Nanoscale Ti-oxo clusters are realistic molecular models for TiO2 semiconductor nanoparticles. In this proposal, nonmetal-doped Ti-oxo clusters will be synthesized, and their bandgap structures and photoelectric properties will be studied. The corresponding structure-function relationship will be estabilished, and will be used in understanding the role of nonmetals in modulation of their bandgap and photoresponse. According to this program, we might be able to find superior molecular catalysts for visible-light-driven photo-/photoelectro- catalysis. Since the doped Ti-oxo clusters can be used as molecular models for nonmetal-doped TiO2 nanoparticles, their precise structures may serve as appropriate models for DFT study of nonmetal-doped TiO2 nanoparticles, thereby providing insights for better understanding of the enhancement of photo/electric/photoelectric properties of TiO2 by nonmetal elements.