C-H Bond Activation By Transition Metal Oxides: Atomistic Understanding of Support Effects

We present results of a mechanistic density functional theory study of the VOx/CeO₂(111) catalytic system for the partial oxidation of methanol to formaldehyde. The barrier heights found for the various pathways match well the peaks of the experimental temperature-programmed desorption spectrum recorded for low vanadia coverage on vanadia-decorated ceria.