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Title: Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO 2 for the Direct Conversion of m -Cresol to Toluene

 [1];  [2]; ORCiD logo [2]; ORCiD logo [1]
  1. School of Chemical, Biological and Materials Engineering, University of Oklahoma, 100 E. Boyd St., Room T301 Norman OK 73019 USA
  2. Department of Chemical & Biomolecular Engineering, University of Houston, Houston TX 77204 USA
Publication Date:
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
Grant/Contract Number:  
DEEE0006287; SC0011983; AC02-06CH11357; AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Name: ChemCatChem Journal Volume: 9 Journal Issue: 14; Journal ID: ISSN 1867-3880
Wiley Blackwell (John Wiley & Sons)
Country of Publication:

Citation Formats

Omotoso, Taiwo O., Baek, Byeongjin, Grabow, Lars C., and Crossley, Steven P. Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO 2 for the Direct Conversion of m -Cresol to Toluene. Germany: 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/TiO 2 for the Direct Conversion of m -Cresol to Toluene. Germany. doi:10.1002/cctc.201700157.
Omotoso, Taiwo O., Baek, Byeongjin, Grabow, Lars C., and Crossley, Steven P. Mon . "Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO 2 for the Direct Conversion of m -Cresol to Toluene". Germany. doi:10.1002/cctc.201700157.
title = {Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO 2 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 = {},
doi = {10.1002/cctc.201700157},
journal = {ChemCatChem},
number = 14,
volume = 9,
place = {Germany},
year = {2017},
month = {7}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/cctc.201700157

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Cited by: 7 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Bifunctional transalkylation and hydrodeoxygenation of anisole over a Pt/HBeta catalyst
journal, July 2011

A model of metal-oxide support interaction for Rh on TiO2
journal, August 1983

Enhanced Fe 2 O 3 Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions
journal, September 2014

  • Hensley, Alyssa J. R.; Hong, Yongchun; Zhang, Renqin
  • ACS Catalysis, Vol. 4, Issue 10
  • DOI: 10.1021/cs500565e

Enhanced activity and stability of Ru-TiO2 rutile for liquid phase ketonization
journal, February 2017

Conversion of biomass platform molecules into fuel additives and liquid hydrocarbon fuels
journal, January 2014

  • Climent, Maria J.; Corma, Avelino; Iborra, Sara
  • Green Chemistry, Vol. 16, Issue 2
  • DOI: 10.1039/c3gc41492b

Catalytic hydrodeoxygenation I. Conversions of o-, p-, and m-cresols
journal, March 1983

Transportation fuels from biomass via fast pyrolysis and hydroprocessing: Transportation fuels from biomass via fast pyrolysis
journal, February 2013

  • Elliott, Douglas C.
  • Wiley Interdisciplinary Reviews: Energy and Environment, Vol. 2, Issue 5
  • DOI: 10.1002/wene.74

Role of Oxide Reducibility in the Deoxygenation of Phenol on Ruthenium Clusters Supported on the Anatase Titania (1 0 1) Surface
journal, June 2016

An HREELS and TPD study of water on TiO2(110): the extent of molecular versus dissociative adsorption
journal, June 1996

Role of Oxophilic Supports in the Selective Hydrodeoxygenation of m-Cresol on Pd Catalysts
journal, September 2014

Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations
journal, November 2007

  • Ferrari, Anna Maria; Pisani, Cesare; Cinquini, Fabrizio
  • The Journal of Chemical Physics, Vol. 127, Issue 17
  • DOI: 10.1063/1.2796154

Synthesis of Transportation Fuels from Biomass: Chemistry, Catalysts, and Engineering
journal, September 2006

  • Huber, George W.; Iborra, Sara; Corma, Avelino
  • Chemical Reviews, Vol. 106, Issue 9, p. 4044-4098
  • DOI: 10.1021/cr068360d

Fuel Oil Quality of Biomass Pyrolysis OilsState of the Art for the End Users
journal, July 1999

  • Oasmaa, Anja; Czernik, Stefan
  • Energy & Fuels, Vol. 13, Issue 4
  • DOI: 10.1021/ef980272b

Hydrogenolysis of alkanes. Part 3.—Hydrogenolysis of n-hexane and methylcyclopentane over variously treated Ru/TiO2 catalysts
journal, January 1986

  • Burch, Robert; Bond, Geoffrey C.; Rajaram, Raj R.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 82, Issue 6
  • DOI: 10.1039/f19868201985

Comparison of kinetics, activity and stability of Ni/HZSM-5 and Ni/Al2O3-HZSM-5 for phenol hydrodeoxygenation
journal, December 2012

Catalytic Hydroprocessing of Fast Pyrolysis Bio-oil from Pine Sawdust
journal, May 2012

  • Elliott, Douglas C.; Hart, Todd R.; Neuenschwander, Gary G.
  • Energy & Fuels, Vol. 26, Issue 6
  • DOI: 10.1021/ef3004587

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce
journal, June 2011

  • Lutfalla, Suzanne; Shapovalov, Vladimir; Bell, Alexis T.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 7
  • DOI: 10.1021/ct200202g

Physical properties of flash pyrolysis liquids
journal, January 1994

Titania-water interactions: a review of theoretical studies
journal, January 2010

  • Sun, Chenghua; Liu, Li-Min; Selloni, Annabella
  • Journal of Materials Chemistry, Vol. 20, Issue 46
  • DOI: 10.1039/c0jm01491e

Quantitative comparison of theoretical calculations with the experimentally determined electron density distribution of formamide
journal, April 1978

  • Stevens, E. D.; Rys, J.; Coppens, P.
  • Journal of the American Chemical Society, Vol. 100, Issue 8
  • DOI: 10.1021/ja00476a010

Hydrodeoxygenation of Phenolic Compounds by Sulfided (Co)Mo/Al 2 O 3 Catalysts, a Combined Experimental and Theoretical Study
journal, April 2013

  • Badawi, M.; Paul, J. -F.; Payen, E.
  • Oil & Gas Science and Technology – Revue d’IFP Energies nouvelles, Vol. 68, Issue 5
  • DOI: 10.2516/ogst/2012041

Impact of solvent for individual steps of phenol hydrodeoxygenation with Pd/C and HZSM-5 as catalysts
journal, January 2014

Rationale for the Higher Reactivity of Interfacial Sites in Methanol Decomposition on Au 13 /TiO 2 (110)
journal, May 2013

  • Hong, Sampyo; Rahman, Talat S.
  • Journal of the American Chemical Society, Vol. 135, Issue 20
  • DOI: 10.1021/ja4010738

Reactivities, reaction networks, and kinetics in high-pressure catalytic hydroprocessing
journal, September 1991

  • Girgis, Michael J.; Gates, Bruce C.
  • Industrial & Engineering Chemistry Research, Vol. 30, Issue 9
  • DOI: 10.1021/ie00057a001

Synergistic Catalysis between Pd and Fe in Gas Phase Hydrodeoxygenation of m -Cresol
journal, August 2014

  • Hong, Yongchun; Zhang, He; Sun, Junming
  • ACS Catalysis, Vol. 4, Issue 10
  • DOI: 10.1021/cs500578g

Molecular Ordering at the Interface Between Liquid Water and Rutile TiO 2 (110)
journal, September 2015

  • Serrano, Giulia; Bonanni, Beatrice; Di Giovannantonio, Marco
  • Advanced Materials Interfaces, Vol. 2, Issue 17
  • DOI: 10.1002/admi.201500246

Water does partially dissociate on the perfect TiO 2 (110) surface: A quantitative structure determination
journal, July 2012

Hydrodeoxygenation of m-cresol over gallium-modified beta zeolite catalysts
journal, June 2012

Effects of Dispersion and Metal-Metal Oxide Interactions on Fischer-Tropsch Synthesis over Ru/TiO2 and TiO2-Promoted Ru/SiO2
journal, December 1994

Role of Keto Intermediates in the Hydrodeoxygenation of Phenol over Pd on Oxophilic Supports
journal, January 2015

  • de Souza, Priscilla M.; Rabelo-Neto, Raimundo C.; Borges, Luiz E. P.
  • ACS Catalysis, Vol. 5, Issue 2
  • DOI: 10.1021/cs501853t

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Evaluating strategies for catalytic upgrading of pyrolysis oil in liquid phase
journal, February 2014

Aqueous-phase hydrodeoxygenation of 4-propylphenol as a lignin model to n-propylbenzene over Re-Ni/ZrO2 catalysts
journal, July 2014

Dipole correction for surface supercell calculations
journal, May 1999

Catalytic conversion of biomass to biofuels
journal, January 2010

  • Alonso, David Martin; Bond, Jesse Q.; Dumesic, James A.
  • Green Chemistry, Vol. 12, Issue 9, p. 1493-1513
  • DOI: 10.1039/c004654j

Conversion of Guaiacol over Supported Ru Catalysts
journal, June 2013

A review of catalytic hydrodeoxygenation of lignin-derived phenols from biomass pyrolysis
journal, November 2012

An object-oriented scripting interface to a legacy electronic structure code
journal, January 2002

  • Bahn, S. R.; Jacobsen, K. W.
  • Computing in Science & Engineering, Vol. 4, Issue 3
  • DOI: 10.1109/5992.998641

Overview of Applications of Biomass Fast Pyrolysis Oil
journal, March 2004

  • Czernik, S.; Bridgwater, A. V.
  • Energy & Fuels, Vol. 18, Issue 2, p. 590-598
  • DOI: 10.1021/ef034067u

Synchrotron radiation studies of H2O adsorption on TiO2(110)
journal, August 1989

Experimental criterion for the absence of artifacts in the measurement of rates of heterogeneous catalytic reactions
journal, November 1982

  • Madon, Rostam J.; Boudart, Michel
  • Industrial & Engineering Chemistry Fundamentals, Vol. 21, Issue 4, p. 438-447
  • DOI: 10.1021/i100008a022

Preparation of Tractable Platinum, Rhodium, and Ruthenium Nanoclusters with Small Particle Size in Organic Media
journal, June 2000

  • Wang, Yuan; Ren, Jiawen; Deng, Kai
  • Chemistry of Materials, Vol. 12, Issue 6, p. 1622-1627
  • DOI: 10.1021/cm0000853

Catalytic Conversion of Guaiacol Catalyzed by Platinum Supported on Alumina: Reaction Network Including Hydrodeoxygenation Reactions
journal, August 2011

  • Nimmanwudipong, Tarit; Runnebaum, Ron C.; Block, David E.
  • Energy & Fuels, Vol. 25, Issue 8
  • DOI: 10.1021/ef200803d

A Density Functional Theory Study of Spectroscopic and Thermodynamic Properties of Surfacic Hydrides on Ru (0001) Model Surface: The Influence of the Coordination Modes and the Coverage
journal, December 2010

  • del Rosal, Iker; Truflandier, Lionel; Poteau, Romuald
  • The Journal of Physical Chemistry C, Vol. 115, Issue 5
  • DOI: 10.1021/jp110090e

Selective conversion of m-cresol to toluene over bimetallic Ni–Fe catalysts
journal, July 2014

  • Nie, Lei; de Souza, Priscilla M.; Noronha, Fabio B.
  • Journal of Molecular Catalysis A: Chemical, Vol. 388-389
  • DOI: 10.1016/j.molcata.2013.09.029

Effect of organic capping layers over monodisperse platinum nanoparticles upon activity for ethylene hydrogenation and carbon monoxide oxidation
journal, July 2009

Catalytic hydrodeoxygenation
journal, June 2000

Historical Developments in Hydroprocessing Bio-oils
journal, May 2007

  • Elliott, Douglas C.
  • Energy & Fuels, Vol. 21, Issue 3, p. 1792-1815
  • DOI: 10.1021/ef070044u

Catalytic Hydrodeoxygenation of Methyl-Substituted Phenols:  Correlations of Kinetic Parameters with Molecular Properties
journal, July 2006

  • Massoth, F. E.; Politzer, P.; Concha, M. C.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 29
  • DOI: 10.1021/jp057332g

Hydrogenolysis and isomerization of alkanes on Ru/Al2O3 catalysis of varying dispersions
journal, March 1990

Pyrolysis of Wood/Biomass for Bio-oil: A Critical Review
journal, May 2006

  • Mohan, Dinesh; Pittman,, Charles U.; Steele, Philip H.
  • Energy & Fuels, Vol. 20, Issue 3, p. 848-889
  • DOI: 10.1021/ef0502397

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

RuO2 Nanowires and RuO2/TiO2 Core/Shell Nanowires: From Synthesis to Mechanical, Optical, Electrical, and Photoconductive Properties
journal, January 2007

  • Chueh, Y. -L.; Hsieh, C. -H.; Chang, M. -T.
  • Advanced Materials, Vol. 19, Issue 1
  • DOI: 10.1002/adma.200601830

Direct catalytic upgrading of biomass pyrolysis vapors by a dual function Ru/TiO 2 catalyst
journal, February 2013

  • Wan, Shaolong; Pham, Trung; Zhang, Sarah
  • AIChE Journal, Vol. 59, Issue 7
  • DOI: 10.1002/aic.14038

Unsupported MoS2 and CoMoS2 catalysts for hydrodeoxygenation of phenol
journal, September 2012

  • Yoosuk, Boonyawan; Tumnantong, Dusadee; Prasassarakich, Pattarapan
  • Chemical Engineering Science, Vol. 79
  • DOI: 10.1016/j.ces.2012.05.020

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Hydrodeoxygenation of mono- and dimeric lignin model compounds on noble metal catalysts
journal, September 2014

Density Functional Study of the CO Oxidation on a Doped Rutile TiO2(110): Effect of Ionic Au in Catalysis
journal, March 2006

Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface
journal, January 1998

Selective vapor-phase hydrodeoxygenation of anisole to benzene on molybdenum carbide catalysts
journal, November 2014

Hydrodeoxygenation of Guaiacol over Ru(0001): A DFT Study
journal, October 2014

  • Chiu, Cheng-chau; Genest, Alexander; Borgna, Armando
  • ACS Catalysis, Vol. 4, Issue 11
  • DOI: 10.1021/cs500911j

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Catalytic Hydroprocessing of Chemical Models for Bio-oil
journal, February 2009

  • Elliott, Douglas C.; Hart, Todd R.
  • Energy & Fuels, Vol. 23, Issue 2, p. 631-637
  • DOI: 10.1021/ef8007773

Recent Advances in Hydrotreating of Pyrolysis Bio-Oil and Its Oxygen-Containing Model Compounds
journal, April 2013

  • Wang, Huamin; Male, Jonathan; Wang, Yong
  • ACS Catalysis, Vol. 3, Issue 5
  • DOI: 10.1021/cs400069z

Perspective on Catalytic Hydrodeoxygenation of Biomass Pyrolysis Oils: Essential Roles of Fe-Based Catalysts
journal, June 2016

Experimental and Theoretical Insights into the Hydrogen-Efficient Direct Hydrodeoxygenation Mechanism of Phenol over Ru/TiO 2
journal, October 2015

First-principles molecular dynamics simulation of water dissociation on TiO2 (110)
journal, October 1996

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Understanding the impact of aluminum oxide binder on Ni/HZSM-5 for phenol hydrodeoxygenation
journal, March 2013

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

Optimization methods for finding minimum energy paths
journal, April 2008

  • Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme
  • The Journal of Chemical Physics, Vol. 128, Issue 13
  • DOI: 10.1063/1.2841941

The Synergy of the Support Acid Function and the Metal Function in the Catalytic Hydrodeoxygenation of m-Cresol
journal, March 2012

Role of the Support and Reaction Conditions on the Vapor-Phase Deoxygenation of m -Cresol over Pt/C and Pt/TiO 2 Catalysts
journal, March 2016

CO Oxidation by Rutile TiO 2 (110) Doped with V, W, Cr, Mo, and Mn
journal, July 2008

  • Kim, Hyun You; Lee, Hyuck Mo; Pala, Raj Ganesh S.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 32
  • DOI: 10.1021/jp802296g

Effects of support identity and metal dispersion in supported ruthenium hydrodeoxygenation catalysts
journal, May 2014

Kinetics of the HDO of methyl-substituted phenols
journal, January 1987

Hydrogenolysis of alkanes. Part 1.—Hydrogenolysis of ethane, propane and n-butane on 6% Pt/SiO2(EUROPT-1)
journal, January 1984

  • Bond, Geoffrey C.; Yide, Xu
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 80, Issue 4
  • DOI: 10.1039/f19848000969

Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111)
journal, December 2014

  • Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin
  • ACS Catalysis, Vol. 5, Issue 2
  • DOI: 10.1021/cs501403w

The critical role of water at the gold-titania interface in catalytic CO oxidation
journal, September 2014

Screening of Catalysts for Hydrodeoxygenation of Phenol as a Model Compound for Bio-oil
journal, July 2013

  • Mortensen, Peter M.; Grunwaldt, Jan-Dierk; Jensen, Peter A.
  • ACS Catalysis, Vol. 3, Issue 8
  • DOI: 10.1021/cs400266e

Choice of U for DFT+ U Calculations for Titanium Oxides
journal, March 2011

  • Hu, Zhenpeng; Metiu, Horia
  • The Journal of Physical Chemistry C, Vol. 115, Issue 13
  • DOI: 10.1021/jp111350u

Formation energies of rutile metal dioxides using density functional theory
journal, January 2009

Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile T i O 2 ( 110 )
journal, August 2004

Structure–activity relationships in catalysis by metals: some aspects of particle size, bimetallic and supports effects
journal, December 1998

Efficient Conversion of m -Cresol to Aromatics on a Bifunctional Pt/HBeta Catalyst
journal, June 2014

  • Zhu, Xinli; Nie, Lei; Lobban, Lance L.
  • Energy & Fuels, Vol. 28, Issue 6
  • DOI: 10.1021/ef500768r

Highly Ordered, Millimeter-Scale, Continuous, Single-Crystalline Graphene Monolayer Formed on Ru (0001)
journal, December 2008

Upgrading of lignin-derived bio-oils by catalytic hydrodeoxygenation
journal, January 2014

  • Saidi, Majid; Samimi, Fereshteh; Karimipourfard, Dornaz
  • Energy Environ. Sci., Vol. 7, Issue 1
  • DOI: 10.1039/C3EE43081B

Kinetics and mechanism of m-cresol hydrodeoxygenation on a Pt/SiO2 catalyst
journal, August 2014

Isothermal Reduction Kinetics of Titanium Dioxide-Based Materials
journal, February 1997

  • Rekoske, James E.; Barteau, Mark A.
  • The Journal of Physical Chemistry B, Vol. 101, Issue 7
  • DOI: 10.1021/jp9620025