O-Th-Seg-10 Density Functional Theory Investigation of the Mechanism of Propane Ammoxidation over Mo-V-Te-Nb-O M1 Catalyst

Thursday, June 6, 2013: 1:30 PM
Segell (Galt House Hotel)
Junjun Yu1, Ye Xu2 and Vadim V. Guliants1, (1)University of Cincinnati, USA, (2)Oak Ridge National Laboratory, USA.
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 NHx and O species.

Extended Abstracts: