CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

Abstract

First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO₂, NO₂ to NO and NO to N₂ over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.