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

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.