Theoretical investigation of allyl alcohol isomerization over NiO-supported au catalysts

Abstract

Abstract The isomerization of allyl alcohols over Au/NiO catalysts produces corresponding aldehydes with high selectivities, but the mechanism underlying this catalytic reaction remains unclear. We investigate the isomerization of allyl alcohols over NiO-supported Au10 catalysts using density functional theory calculations. Based on these calculations, the presence of an open base site is critical for isomerization over Au/NiO catalysts, and the rate-determining step is the protonation of the β-carbon of the substrate.