Density functional theory study of the oxidative dehydrogenation of propane on the (001) surface of V₂O₅

Abstract

ABSTRACT:The density functional theory using a plane-waves basis set and pseudopotential has been used to study the reaction pathways for ODH of propane on the V 2 O 5 (001) surface. The calculations indicated that propane adsoprtion step was initiated by the insertion of vanadyl oxygen O (1) into methylene COH bond forming an iso-propanol structure. This step is the rate-determining step with an activation energy of 23.3 kcal/mol. The subsequent step involved the abstraction of the second hydrogen by O (1) site leading the formation of propene. This process had an activation energy of 22.5 kcal/mol. The elimination of surface bound water molecule at the O (1) was a barrierless process. The energy required for this process was compensated from O 2 dissociative adsorption. Finally, the electronic density of state has been applied to prove the reality of the calculated results.

Process Development and DFT‐Assisted Mechanism of the Vapour Phase Ammoxidation of 2,6‐Dichlorotoluene to 2,6‐Dichlorobenzonitrile over the V2O5/γ‐Al2O3 Catalyst

“…In powder XRD data, lattice parameter, background, scale factor, pseudo‐Voigt Profile factor (u, v, w), atomic (Wyckoff) position and isothermal temperature factor (Biso) were refined using Full‐Prof program. Figure S1 (SI) displays the Rietveld refinement plot of AlV20 system at 500 °C where it is clearly evident that the refined pattern has exhibited three crystalline phases: Orthorhombic (V 2 O 5 ) with space group Pmmn (No.59), Triclinic (AlVO 4 ) with space group PI ̅ (2) and tetragonal for γ‐Al 2 O 3 having I41/amd (141) space group . The Structural parameter of AlV20 catalyst of orthorhombic, triclinic and tetragonal crystalline structures obtained from their refinements, are reported in Table S1(SI).…”

Mechanism evolution for the oxidative dehydrogenation of ethyl benzene to styrene over V2O5/TiO2 catalyst: computational and kinetic approach

“…The enthalpy and the activation energies were calculated at the reaction temperature as described by J. W. Ochterski. 23 The adsorption energy (E ads ) was calculated as 24,25 E ads ¼ E (adsorbateÀsubstrate) À (E adsorbate + E substrate ).…”

Catalytic Oxidative Dehydrogenation of Light Alkanes over Oxygen Functionalized Hexagonal Boron Nitride

“…Various catalysts such as V 2 O 5 , [6,7] nanostructured carbons, [8] Co 3 O 4 nanorods, [9] MoO 3 /Al 2 O 3 , [10] supported boron‐oxide, [11,12] boron atom containing catalyst, [13] oxides of molybdenum and tungsten [14] have been studied for converting alkanes to their alkene counterparts [15] . Recently, Grant et al [16] .…”

“…Also, hydroxylated edges of BN are proposed as active catalytic sites for ODH of propane [23] . Large efforts have been devoted to the elucidation of the ODH mechanism by different catalysts [2,4,6–14,24–31] . Spectroscopic and catalytic evidences point towards the oxygen functionalization of h‐BN sheets during the ODH reaction with the >B−O−O−N< type of the catalytically active sites [16,17] .…”