A theoretical evaluation and comparison of MxCe1 − xO2 − δ (M = Au, Pd, Pt, and Rh) catalysts

The structures and electronic properties of MxCe1 − xO2 − δ (M = Au, Pd, Pt, and Rh) modeling catalysts were theoretically compared. Two kinds of active oxygen species were obtained by O2 filling into or standing aside surface oxygen vacancy on MxCe1 − xO2 − δ (111). Correspondingly, tridentate and bidentate carbonates form by CO reaction with the two different oxygen species. Finally, the possible oxidative activities of four MxCe1 − xO2 − δ catalysts were evaluated by comparing the formation energy of surface oxygen vacancy, as well as the energy differences between carbonate and CO2 desorption. Our work will provide important information for the design of catalyst with high oxidation performance.

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► Structures and properties of MxCe1 − xO2 − δ (M = Au, Pd, Pt, and Rh) were compared.
► Two oxygen species on MxCe1 − xO2 − δ(111) surface were found.
► Tridentate and bidentate carbonates form by reaction with different oxygen species.
► Activities of MxCe1 − xO2 − δ(M = Au, Pd, Pt, and Rh) were theoretically evaluated.