TY - JOUR
T1 - In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane
AU - Cheng, Mu Jeng
AU - Goddard, William A.
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2015/10/21
Y1 - 2015/10/21
N2 - 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.
AB - 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.
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U2 - 10.1021/jacs.5b07073
DO - 10.1021/jacs.5b07073
M3 - Article
AN - SCOPUS:84945291014
SN - 0002-7863
VL - 137
SP - 13224
EP - 13227
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 41
ER -