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Enhanced visible light photocatalytic activity of transition metal-dopedceria (CeO2) nanomaterials have experimentally been demonstrated, whereas thereare very few reports mentioning the mechanism of this behavior. Here we usefirst-principles calculations to explore the origin of enhanced photocatalyticperformance of CeO2 doped with transition metal impurities (Fe, Cr and Co).When a transition metal atom substitutes a Ce atom into CeO2, t2g and eg levelsof 3d orbits appear in the middle of band gap owing to the effect of cubicligand field, and the former is higher than latter. Interestingly, t2g subsetof FeCe (CoCe and CrCe)-Vo-CeO2 is split into two parts: one merges into theconduction band, the other as well as eg will remain in the gap, because Ovacancy defect adjacent to transition metal atom will break the symmetry ofcubic ligand field. These eg and t2g levels in the band gap are beneficial forabsorbing visible light and enhancing quantum efficiency because of forbiddentransition, which is one key factor for enhanced visible light photocatalyticactivity. The band gap narrowing also leads to a redshift of optical absorbanceand high photoactivity. These findings can rationalize the availableexperimental results and provide some new insights for designing CeO2-basedphotocatalysts with high photocatalytic performance.

Origin of enhanced visible-light photocatalytic activity of transition metal (Fe, Cr and Co) doped CeO2: Effect of 3d-orbital splitting