Role of MoOx/Ni(111) interfacial sites in direct deoxygenation of phenol toward benzene

The structural evolution of MoO x /Ni(111) accompanied by direct deoxygenation of phenol at the interfacial perimeter sites have been investigated by DFT. The coordinatively unsaturated Mo activates the C–OH bond, and the Ni–MoO x enables its breakage.