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submitted on 17.12.2019 and posted on 23.12.2019by Yong Li, Shikun Li, Marcus Bäumer, Lyudmila
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.