Neutral noble-metal-free VCoO2 and CrCoO2 cluster catalysts for CO oxidation by O2

Abstract

Herein, we report the first-ever neutral noble-metal free metal oxide cluster catalysts for multiple CO oxidation reactions. The electronic structure and catalytic activity of neutral transition metal-doped cobalt oxide (TMCoO₂, TM = Sc–Zn) clusters have been investigated using density functional theory. Among the studied clusters, VCoO_2–4 and CrCoO_2–4 clusters can oxidize two CO molecules consecutively in the CO oxidation reaction. The V (in VCoO_2–4) and Cr (in CrCoO_2–4) atoms behave like noble-metal atoms to store and release electrons during the oxidation reaction process. Since neutral metal oxide clusters are challenging for experimental studies, our study will be helpful to understand the catalytic activities of neutral metal oxide clusters.