Chapter 2. Theoretical studies of selective propane oxidation and ammoxidation over vanadium-based multi-metal oxides

Abstract

This chapter discusses the results of recent theoretical studies of propane oxidation and ammoxidation over binary vanadium and multicomponent vanadium-based mixed metal oxides with particular focus on the Mo-V-TeNb-O M1 phase catalyst, which is one of the most active and selective candidate systems for these selective transformation reactions of propane.

Enhanced C–H bond activation by tuning the local environment of surface lattice oxygen of MoO3

“…Many previous microkinetic and experimental studies on propane dehydrogenation have demonstrated that the rst step of C-H bond activation on the methylene of propane is the rate-determining step (RDS) of the overall dehydrogenation reaction. [21][22][23][24] Therefore, methylene C-H activation is considered the most crucial elementary reaction. We calculated propane dehydrogenation's activation energies (E a ) at three different oxygen sites (Fig.…”