Density Functional Theory Investigation of the Mechanism of Propane Ammoxidation over Mo-V-Te-Nb-O M1 Catalyst

Propane ammoxidation over ab planes of the Mo-V-Te-Nb-O M1 phase was studied by DFT. Propane activation over V⁵⁺=O is the rate-limiting step. Ammonia activation prefers Mo=O. The negligible activation barrier found for C-N bond formation suggests that selectivity in part depends on the competition between surface NH_x and O species.