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.

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