What Changes on the Inverse Catalyst? Insight From CO Oxidation on Au-Supported Ceria Nanoparticles Using Ab Initio Molecular Dynamics

Oxidation reactions catalyzed by Au nanoparticles supported on reducible oxides have been widely studied both experimentally and theoretically, whereas inverse catalysts, in which oxide nanoparticles are supported on metal surfaces, received considerably less attention. In both systems catalytic activity at metal – oxide interfaces can arise not only from each material contributing its functionality, but also from their interactions creating properties beyond the sum of individual components. Inverse catalysts may retain the synergy between the metal and oxide functionalities, while offering further specific advantages, e.g. a possibility to have better control over interfacial sites or to yield improved stability, activity, and selectivity. Our work provides the mechanism of O atom/vacancy diffusion-assisted Mars-van-Krevelen CO oxidation on gold-supported ceria nanoparticle through state-of-the-art ab initio molecular dynamic simulation studies.