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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00464459" target="_blank" >RIV/61388963:_____/16:00464459 - isvavai.cz</a>

Alternative codes found

RIV/00216208:11310/16:10332116

Result on the web

<a href="http://dx.doi.org/10.1016/j.molcata.2016.07.007" target="_blank" >http://dx.doi.org/10.1016/j.molcata.2016.07.007</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molcata.2016.07.007" target="_blank" >10.1016/j.molcata.2016.07.007</a>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Molecular Catalysis A-Chemical

ISSN

1381-1169

e-ISSN

—

Volume of the periodical

423

Issue of the periodical within the volume

Nov

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

8

Pages from-to

300-307

UT code for WoS article

000383827600035

EID of the result in the Scopus database

2-s2.0-84978401515