Direct hydrodeoxygenation of phenol over carbon-supported Ru catalysts: A computational study

[Display omitted] •DFT calculations on the DDO of phenol over Ru/C catalysts were performed.•Bare particle models predict low activation barriers for the CO scission.•Models with hydrogens on Ru particles are essential for a full understanding of DDO. Catalytic hydrodeoxygenation of phenol over grap...

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Published inJournal of molecular catalysis. A, Chemical Vol. 423; pp. 300 - 307
Main Authors Rubeš, Miroslav, He, Junjie, Nachtigall, Petr, Bludský, Ota
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.11.2016
Subjects
Density functional theory
Graphene support
Hydrodeoxygenation
Phenol
Ruthenium
Density functional theory
Phenol
Ruthenium
Hydrodeoxygenation
Graphene support
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Summary:[Display omitted] •DFT calculations on the DDO of phenol over Ru/C catalysts were performed.•Bare particle models predict low activation barriers for the CO scission.•Models with hydrogens on Ru particles are essential for a full understanding of DDO. Catalytic hydrodeoxygenation of phenol over graphene-supported Ru nanoparticles was investigated by means of periodic DFT calculations to propose a mechanism for the direct deoxygenation (DDO) pathway. The calculated interaction energies and activation barriers for the CO scission on bare particle models of Ru/C catalysts are in good agreement with previous computational studies on the flat Ru(0001) surface and more realistic Ru surfaces with step edges and terraces. The results for graphene-supported Ru10Hx particles indicate that a model of the Ru/C catalyst with explicit hydrogens chemisorbed on the surface of metallic nanoparticle is essential for a complete understanding of the DDO process.
ISSN:1381-1169
1873-314X
DOI:10.1016/j.molcata.2016.07.007