Abstract
The detailed mechanism for oxidative dehydrogenation of propane on the 1 VO4(CH3 )3 surface has been studied in depth with density functional theory (DFT) calculations at the B3LYP level and standard split-valance basis set, 6-31+G*. Monomeric vanadia specie was considered and modeled as catalysis. In addition, the mechanisms of the two complete catalytic cycle, involving the regeneration of the reduced catalyst using O2 gaseous have been reported. The reaction proceeds in two subsequent steps which at the first, one hydrogen abstracting by the vanadium of V= O1 group with about 48.35 cal/mol activation energy is the rate determining step. Subsequently, second intermediate has been formed through a bond formed between the propyl radical and O2 atom (V-O2). In continue, the O1 atom abstracts one hydrogen atom from the methyl group with a 131.63 kcal/ mol barrier to form propene by passing to second transition state. The results of our calculations have found that all the reactions involve vanadyl oxygen (V=O1), with the bridging oxygen (V-O-C) serving to stabilize the isopropyl radical intermediate.
Highlights
The oxidative dehydrogenation (ODH) of propane is a particular alternative to the direct catalytic dehydrogenation, which is the main process step in the highly efficient and technically mass production of many intermediates and petrochemicals such as acrylonitrile, propylene oxides and propylene
V-O are equal 1.59Å and 1.80 Å respectively that is in good agreement with the experimental values of V=O= 1.58 Å and V-O 1.78 Å obtained for the bulk V2O5 [37]
The ODHP reaction over a vanadium–carbon catalyst by using density functional theory (DFT) method was investigated in order to study the oxidative reaction and possible pathways in detail
Summary
The oxidative dehydrogenation (ODH) of propane is a particular alternative to the direct catalytic dehydrogenation, which is the main process step in the highly efficient and technically mass production of many intermediates and petrochemicals such as acrylonitrile, propylene oxides and propylene. Propane oxidation often serves as a model for carbon-catalyzed oxidation reactions. The following reaction is thermal cracking of propane with and without oxygen [6, 7]: C3H8 → C3H6 + H2. It should be noted that dehydrogenation of propane in propylene preparation is a conventional method which suffers from highenergy consumption, thermodynamic restrictions and pyrolysis side reactions such coke deposition. Propane is dehydrated to propylene under following oxidation dehydrogenation (ODH) conditions: 2C3H8 + O2 → 2C3H6 + 2H2O (3)
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