Enhancement of light absorption and oxygen vacancy formation in CeO2 by transition metal doping: A DFT study

It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few dopants, making it difficult to establish a definitive strategy to modify the properties of CeO2 through doping. In this paper, we systematically study the formation energies, structural stability and electronic properties of CeO2 doped with the entire range of the ten 3d transition metals using density functional theory (DFT) calculations at the hybrid level. Particularly, the formation energies of oxygen vacancies, and their effects on electronic properties, are also considered. These results could provide a meaningful guide for the design of CeO2-based materials with improved visible-light photocatalytic and catalytic performance.