Lattice oxygen self-spillover on reducible oxide supported metal cluster: the water-gas shift reaction on Cu/CeO₂ catalyst.

ABSTRACT: In this work we have tackled one of the most challenging problems in nanocatalysis namely understanding the role of reducible oxide supports in metal catalyzed reactions. As a prototypical example, the very well-studied water gas shift reaction catalyzed by CeO₂ supported Cu nanoclusters is chosen to probe how the reducible oxide support modifies the catalyst structures, catalytically active sites and even the reaction mechanisms. By employing density functional theory calculations in conjunction with a genetic algorithm and ab initio molecular dynamics simulations, we have identified an unprecedented spillover of the surface lattice oxygen from the ceria support to the Cu cluster, which is rarely considered previously but may widely exist in oxide supported metal catalys

SUBMITTER: Su YQ 

PROVIDER: S-EPMC8208302 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature