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It has been demonstrated in previous experimental and computational work thatdoping CeO2 with transition metals is an effective way of tuning itsproperties. However, each previous study on CeO2 doping has been limited to asingle or a few dopants. In this paper, we systematically study the formationenergies, structural stability and electronic properties of CeO2 doped with theentire range of the ten 3d transition metals using density functional theory(DFT) calculations at the hybrid level. The formation energies of oxygenvacancies, and their effects on electronic properties, were also considered. Itis found that most of the 3d transition metal dopants can lower the band gap ofCeO2, with V and Co doping significantly reducing the band gap to less than 2.0eV. Furthermore, all of the dopants can lower the formation energy of oxygenvacancies, and those with higher atomic numbers, particularly Cu and Zn, aremost effective for this purpose. The electronic structures of doped CeO2compensated by oxygen vacancies show that the presence of oxygen vacancies canfurther lower the band gap for most of the dopants, with V-, Cr-, Fe-, Co-,Ni-, and Cu-doped CeO2 all having band gaps of less than 2.0 eV. These resultssuggest that doping CeO2 with 3d transition metals could enhance thephotocatalytic performance under visible light and increase the oxygen vacancyconcentration, and they could provide a meaningful guide for the design ofCeO2-based materials with improved photocatalytic and catalytic performance aswell as enhanced ionic conductivity.

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