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

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0014-4D3D-0 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0014-52F7-0
Genre: Journal Article

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 Creators:
Yu, Jie1, Author
Scheffler, Matthias1, 2, Author              
Metiu, Horia1, Author
Affiliations:
1Department of Chemistry and Biochemistry, University of California, Santa Barbara, Santa Barbara, California 93106-9510, United States, ou_persistent22              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 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.

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Language(s): eng - English
 Dates: 2013-07-232013-05-292013-082013-08-292013-09-12
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jp4052962
 Degree: -

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Title: The Journal of Physical Chemistry C
  Other : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington DC : American Chemical Society
Pages: - Volume / Issue: 117 (36) Sequence Number: - Start / End Page: 18475 - 18483 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766