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Oxidative Dehydrogenation of Methane by Isolated Vanadium Oxide Clusters Supported on Au (111) and Ag (111) Surfaces

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Scheffler,  Matthias
Department of Chemistry and Biochemistry, University of California, Santa Barbara;
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Yu, J., Scheffler, M., & Metiu, H. (2013). Oxidative Dehydrogenation of Methane by Isolated Vanadium Oxide Clusters Supported on Au (111) and Ag (111) Surfaces. The Journal of Physical Chemistry C, 117(36), 18475-18483. doi:10.1021/jp4052962.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-4D3D-0
Abstract
We use density functional theory, with the GGA-PBE functional, to investigate the ability of vanadium oxide clusters, supported on Ag or Au, to break the C–H bond in methane. We perform a thermodynamic analysis to show that the VO4 cluster is the most likely oxidant and then proceed to calculate the energy of the dissociative adsorption of methane and its activation energy. We explain some peculiar features of the reaction path and propose that they are general for alkane activation on oxides.