Detailed reaction mechanisms for selective heterogeneous catalysis of alkanes to oxygenates

Abstract

We will report here first principles predictions (d. functional theory with periodic boundary conditions) of the structures, mechanisms, and acivation barriers for the catalytic activation and functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide. We find a complete mechanism for all steps of the reaction, leading to an overall activation barrier less than 22 kcal/mol. In addn. we will report the mechanism for activation of propane to acryonitrile on the MoVNbTeOx ammoxidn. catalysts.