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  The Influence of Water on the Performance of Molybdenum Carbide Catalysts in Hydrodeoxygenation Reactions: A Combined Theoretical and Experimental Study

Engelhardt, J., Lyu, P., Nachtigall, P., Schüth, F., & García, Á. M. (2017). The Influence of Water on the Performance of Molybdenum Carbide Catalysts in Hydrodeoxygenation Reactions: A Combined Theoretical and Experimental Study. ChemCatChem, 9(11), 1985-1991. doi:10.1002/cctc.201700181.

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 Creators:
Engelhardt, Jan1, Author              
Lyu, Pengbo2, Author
Nachtigall, Petr2, Author
Schüth, Ferdi1, Author              
García, Ángel Morales2, Author
Affiliations:
1Research Department Schüth, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445589              
2Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Prague 2, Czech Republic, ou_persistent22              

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Free keywords: biomass, carbides, density functional calculations, hydrogenation, water
 Abstract: Understanding the deactivation of transition-metal carbide catalysts during hydrodeoxygenation (HDO) reactions is of great importance for improving the production of the second generation fuels from biomass. Based on a combined experimental and theoretical study, we present a mechanistic model for the deactivation of molybdenum carbide catalysts during phenol HDO in the presence of water. At increased water pressure, water molecules preferentially bind to the surface, and active sites are no longer accessible for phenol. In line with first principle calculations, experiments reveal that this process is fully reversible because the reduction of the water partial pressure results in a threefold increase in conversion. The direct deoxygenation of phenol was calculated to be the most favorable pathway, which is governed by the structure of the phenol adsorption complex on the surface at high hydrogen coverage. This is consistent with the experimentally observed high benzene selectivity (85 ) for phenol HDO over MoCx/HCS (hollow carbon spheres) catalyst.

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Language(s): eng - English
 Dates: 2017-05-222017-06-08
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/cctc.201700181
 Degree: -

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Title: ChemCatChem
  Other : ChemCatChem
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 9 (11) Sequence Number: - Start / End Page: 1985 - 1991 Identifier: ISSN: 1867-3880
CoNE: https://pure.mpg.de/cone/journals/resource/1867-3880