(582bf) Studies on Redox Properties of Dual Metal Substituted Ceria

CO and NOx are piosonous gases emitted from automobile exhaust posing health and environmental issues. For the past three decades, noble-metal doped ceria has been used as the most prominent catalysts for converting CO and NOx to less toxic gasses. Substitution of different metals into single a crystalline phase has been shown to exhibit better catalytic properties than single metal substituted ceria. One of the issues with these materials is the identity of metal used for substitution and how material property are affected by substitution of these metals. In the present study, catalytic activities of these dual metal substituted ceria are explained with the help of DFT+U calculations. Both singlly doped and dually doped ceria were compared for their vacancy formation energies, structural characteristics and charge distribution for explaining redox properties of ceria-based catalytic materials. Study of all of above three properties is expected to provide through understanding of dual substituted ceria and help in develpoing optimal composition of catalytic materials.