Abstract: The main objective of this study is to analyze the possible role of the oxygen radicals in oxidative dehydrogenation of propane to propene on VOx/TiO2 catalysts using periodic DFT calculations. The obtained results demonstrate that oxidative dehydrogenation of propane can proceed over oxygen radicals stabilized on the surface of VOx/TiO2 catalysts with low activation energies (~54 kJ/mol) matching the experimentally observed values. We believe that high temperatures are required for generation of the active radical species in sufficient concentrations. For the reaction to take place above 450°C with relatively low experimental activation energy, the concentration of the active sites should be low. These data suggest that oxygen radical species can be the active sites in this and other heterogeneous selective oxidation reactions. Further studies of reaction mechanisms with the emphasis on possible participation of such radicals in various catalytic reactions seem to be very important.

Cite: Avdeev V.I. , Bedilo A.F. , Shuvarakova E.I.
Mechanism of Propane Oxidative Dehydrogenation on Surface Oxygen Radical Sites of VOx/TiO2 Catalysts
EuropaCat-XII: 12th European Congress on Catalysis “Catalysis: Balancing the use of fossil and renewable resources” 30 Aug - 4 Sep 2015