“…In this work, we systematically explore the physical mechanism on the enhanced photocatalytic activity of CeO2 doped with transition metal elements, especially the effect of the interaction between transition metal dopant and O vacancy defects, by large-scale ab initio calculations. The various properties, such as relative stability, redox and mechanical properties, of pure CeO2 have been intensively investigated by using first principles calculations [37][38][39][40][41][42][43][44][45][46][47][48][49], which are also widely used to study the properties of doped oxides and/or with O vacancy defects, such as TiO2, Cu2O, and HfO2 [11,13,50,51]. It is revealed that the reduced band gap and strong absorption induced by impurity levels are responsible for the enhanced visible-light photocatalytic activity of CeO2 doped with nonmetal impurity [52].…”