title: In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane.
abstract: We used density functional theory quantum mechanics with periodic boundary conditions to determine the atomistic mechanism underlying catalytic activation of propane by the M1 phase of Mo-V-Nb-Te-O mixed metal oxides. We find that propane is activated by Te═O through our recently established reduction-coupled oxo activation mechanism. More importantly, we find that the C-H activation activity of Te═O is controlled by the distribution of nearby V atoms, leading to a range of activation barriers from 34 to 23 kcal/mol. On the basis of the new insight into this mechanism, we propose a synthesis strategy that we expect to form a much more selective single-phase Mo-V-Nb-Te-O catalyst.
authors.affiliation: Materials and Process Simulation Center (139-74), California Institute of Technology , Pasadena, California 91125, United States.
authors.forename: Mu-Jeng
authors.initials: MJ
authors.lastname: Cheng
authors.affiliation: Materials and Process Simulation Center (139-74), California Institute of Technology , Pasadena, California 91125, United States.
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard