O-M-Seg-11 Modeling Carbon Dioxide and Methane Activation and Conversion on Ceria-based Catalysts

Monday, June 3, 2013: 2:50 PM
Segell (Galt House Hotel)
Cynthia S. Lo1, Zhuo Cheng1, Nathan A. Fine1,2, Vesna Havran1, Brent J. Sherman1,2 and Christopher Singer1, (1)Washington University in St. Louis, USA, (2)University of Texas at Austin, USA.
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.

Extended Abstracts: