Abstract
We have used density functional theory with on-site Coulomb interactions (DFT + U) to study the origin of doping effects on the oxygen storage capacity (OSC) of Ce 1 − x M x O 2 (M = Fe, Ru, Os, Sm, Pu). Substitution of M (M = Fe, Ru, Os, Sm, Pu) in CeO 2 results in activated oxygen in Ce 1 − x M x O 2 compared to pure CeO 2 due to its structural and electronic modifications. It is found that the oxygen vacancy formation energy is lowered by doping noble metals. These results are crucial for understanding the doping effects on the OSC of ceria-based materials in heterogeneous catalysis.
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