Density Functional Theory Study of Carbon Dioxide Reduction On Ceria (110)

Monday, November 8, 2010: 9:45 AM
151 A/B Room (Salt Palace Convention Center)
Brent J. Sherman and Cynthia S. Lo, Energy, Environmental and Chemical Engineering, Washington University in St. Louis, St. Louis, MO

Ceria (CeO2) is proposed as a viable catalyst for the reduction of carbon dioxide (CO2) and its eventual utilization to produce commodity chemicals. We show that density functional theory calculations using the HSE06 hybrid exchange-correlation functional yield an electronic band structure that matches the experimentally determined band gap. Furthermore, we show that CO2 is thermodynamically favored on the reduced CeO2 (110) surface, and present a proposed reaction pathway for the formation of the first C-C bond in the conversion of CO2 to liquid fuels.

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