Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m-Cresol to Toluene

Omotoso, Taiwo O.; Baek, Byeongjin; Grabow, Lars C.; Crossley, Steven P.

doi:10.1002/cctc.201700157

Title: Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO₂ for the Direct Conversion of m-Cresol to Toluene

Journal Article · Wed Mar 08 00:00:00 EST 2017 · ChemCatChem

DOI:https://doi.org/10.1002/cctc.201700157· OSTI ID:1533128

Omotoso, Taiwo O. ^[1]; Baek, Byeongjin ^[2];

^[2];

^[1]

Univ. of Oklahoma, Norman, OK (United States)
Univ. of Houston, TX (United States)

Abstract The selective cleavage of C−O bonds in phenolic species is perhaps the most difficult transformation required for converting biomass‐derived monomers to aromatic fuels and chemicals. Metals supported on reducible oxides, such as Ru/TiO ₂ , have demonstrated considerable promise for a variety of selective C−O cleavage reactions, but the active site has been subject of a great deal of speculation. This paper employs a combination of theory and experiments to investigate the nature of the active site for the selective transformation of m ‐cresol to toluene. Through variation of metal loading, particle size and support phase, we show that sites responsible for direct C−O cleavage of m ‐cresol lie at the perimeter of the metal particle. The activation barrier for C−O cleavage is reduced from 1.4 eV on the Ru surface to 0.7 eV at an interfacial site. The introduction of water facilitates a further reduction to 0.3 eV via a proton‐assisted C‐O cleavage. These results answer a longstanding question regarding the nature of these important active sites, with broad implications for biomass upgrading.

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Research Organization:: Univ. of Oklahoma, Norman, OK (United States); Univ. of Houston, TX (United States); Univ. of California, Oakland, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States). Center for Nanoscale Materials (CNM); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office; National Science Foundation (NSF)

Grant/Contract Number:: EE0006287; SC0011983; AC02-05CH11231; AC02-06CH11357; ACI-1531814

OSTI ID:: 1533128

Alternate ID(s):: OSTI ID: 1401077

Journal Information:: ChemCatChem, Vol. 9, Issue 14; ISSN 1867-3880

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 41 works

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Title: Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO₂ for the Direct Conversion of m-Cresol to Toluene