Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m-Cresol to Toluene
Abstract
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.
- Authors:
-
[2];
[1]
- Univ. of Oklahoma, Norman, OK (United States)
- Univ. of Houston, TX (United States)
- Publication Date:
- Research Org.:
- 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 Org.:
- 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)
- OSTI Identifier:
- 1533128
- Alternate Identifier(s):
- OSTI ID: 1401077
- Grant/Contract Number:
- EE0006287; SC0011983; AC02-05CH11231; AC02-06CH11357; ACI-1531814
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ChemCatChem
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 14; Journal ID: ISSN 1867-3880
- Publisher:
- ChemPubSoc Europe
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemistry; biomass upgrading; density functional theory; hydrodeoxygenation; metal/support interface; supported catalysts
Citation Formats
Omotoso, Taiwo O., Baek, Byeongjin, Grabow, Lars C., and Crossley, Steven P. Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m-Cresol to Toluene. United States: N. p., 2017.
Web. doi:10.1002/cctc.201700157.
Omotoso, Taiwo O., Baek, Byeongjin, Grabow, Lars C., & Crossley, Steven P. Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m-Cresol to Toluene. United States. https://doi.org/10.1002/cctc.201700157
Omotoso, Taiwo O., Baek, Byeongjin, Grabow, Lars C., and Crossley, Steven P. Wed .
"Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m-Cresol to Toluene". United States. https://doi.org/10.1002/cctc.201700157. https://www.osti.gov/servlets/purl/1533128.
@article{osti_1533128,
title = {Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m-Cresol to Toluene},
author = {Omotoso, Taiwo O. and Baek, Byeongjin and Grabow, Lars C. and Crossley, Steven P.},
abstractNote = {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.},
doi = {10.1002/cctc.201700157},
journal = {ChemCatChem},
number = 14,
volume = 9,
place = {United States},
year = {Wed Mar 08 00:00:00 EST 2017},
month = {Wed Mar 08 00:00:00 EST 2017}
}
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