CO oxidation by neutral gold-vanadium oxide clusters

Oxidation of CO by gas-phase atomic clusters is being actively studied to understand the molecular-level mechanisms of heterogeneous CO oxidation over related catalytic surfaces. However, it is experimentally challenging to study CO oxidation by neutral heteronuclear metal oxide clusters because of the difficulty of cluster ionization and detection without fragmentation. Herein, the neutral AuVO $_{2-4}$ clusters were experimentally generated and their reactions with CO and O $_2$ were studied. The experimental results showed that CO adsorption is the dominant channel on the interactions of AuVO $_4$ and AuVO $_3$ with CO, and AuVO $_2$ can pick up an O $_2$ molecule to generate AuVO $_4$ . Theoretical studies indicated that the oxidation of the trapped CO in AuVO $_{3,4}$ CO into CO $_2$ is exothermic while the reaction barriers have to be overcome at the elevated temperatures. A catalytic cycle for CO oxidation by AuVO $_{2-4}$ is proposed.