Modeling Carbon Dioxide and Methane Activation and Conversion on Ceria-based Catalysts

We are developing structure-property relationships, using density functional theory, for catalytic carbon dioxide activation. We find that carbon dioxide adsorbs strongly at a split oxygen vacancy on the reduced ceria (110) surface to form a unidentate carbonate species, and compare rates and efficiencies of surface-mediated and gas-phase carbon dioxide (photo)dissociation.