Direct CO oxidation by lattice oxygen on Zr-doped ceria surfaces

Abstract

Systematic density-functional calculations have been performed to address an important issue for CO oxidation on redox ceria: the role of lattice oxygen. One major findings is that CO easily grasps one lattice oxygen atom to form CO2- and CO2 on CeO2 (111) and Ce0.75Zr0.25O2 (111) with small activation energies. Zr dopants facilitate the reduction of Ce+4 to Ce +3 and hence weaken the Ce-O bonds, which benefit the direct formation and release of CO2. Graphical Abstract: Zr dopants facilitate the reduction of Ce(IV) to Ce(III) and hence weaken the Ce-O bonds, which benefit the direct oxidation of CO on Zr-doped ceria. © 2010 The Author(s).