Density functional theory study of heterogeneous CO oxidation over an oxygen-enriched yttria-stabilized zirconia surface

► The reaction mechanism of heterogeneous CO oxidation on yttria-stabilized zirconia (YSZ) was developed. ► Mars-van Krevelen and Eley-Rideal mechanisms of CO oxidation at YSZ surface were considered. ► An Eley-Rideal type CO oxidation reaction at YSZ surface is the most appropriate. ► Density functional theory calculations were used.