Abstract
AbstractElementary steps in the oxidative conversion of methane, ethane, and propane by supported vanadium oxide species are studied by density functional theory, specifically B3LYP. Two models are adopted, namely OV(OH)3 and OVSi7O12H7, which yield similar energy profiles. The initial and rate‐determining step is hydrogen abstraction. Within the C1–C3 series, energy barriers and reaction energies follow the same trend as the CH bond strength in the different alkanes. For methane, only methanol formation is possible whereas for ethane and propane, oxidative dehydrogenation yields the corresponding alkenes. Single point CCSD(T)/TZVP calculations are used to assess the B3LYP error. For the barrier of the initial hydrogen abstraction the B3LYP error is larger than usual, −40 to −60 kJ/mol. With the non‐hybrid BP86 and PBE functionals even larger errors occur and the potential energy surface is qualitatively different. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
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