Methane Dissociation on V(100): A Molecular Dynamics Study
Sara Isbill
Department of Chemsitry, University of Tennessee
Vanadium and vanadium oxide surfaces have been proposed as potential catalysts for the partial oxidation of methane. In this partial oxidation reaction, inert methane is oxidized to more reactive compounds such as methanol or formaldehyde. In my research I am performing density functional theory studies of these partial oxidation reactions. My calculations only probe local minima on the potential energy surface and at done at 0 K. In this study I have dynamically studied methane dissociation on clean and oxygen-covered vanadium surfaces at various coverages (0.0 ML, 0.25 ML, 0.5 ML, and 1.0 ML) and two temperatures (77 K and 300 K). I have found that methane completely dissociates on a clean V(100) surface but interactions decrease with the addition of oxygen. At a coverage of 0.5 ML, no methane dissociation was observed.
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posted: April 2016.Interactive Structure
updated: April 2016.