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

0464459 - ÚOCHB 2017 RIV NL eng J - Článek v odborném periodiku
Rubeš, M. - He, Junjie - Nachtigall, P. - Bludský, Ota
Direct hydrodeoxygenation of phenol over carbon-supported Ru catalysts: A computational study.
Journal of Molecular Catalysis A-Chemical. Roč. 423, Nov (2016), s. 300-307. ISSN 1381-1169
Grant CEP: GA ČR GBP106/12/G015
Institucionální podpora: RVO:61388963
Klíčová slova: hydrodeoxygenation * ruthenium * phenol * graphene support * density functional theory
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.211, rok: 2016

Catalytic hydrodeoxygenation of phenol over graphene-supported Ru nanoparticles was investigated by means of periodic DFF calculations to propose a mechanism for the direct deoxygenation (DDO) pathway. The calculated interaction energies and activation barriers for the C-O 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.
Trvalý link: http://hdl.handle.net/11104/0263313