Skip to Main Content U.S. Department of Energy
Fundamental and Computational Sciences Directorate

Staff information

Roger

Roger Rousseau

Catalysis Science
Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352

Biography

2007- present: Senior Staff Scientist, Pacific Northwest National Laboratory, Richland, Washington

2003-2007: Associate Professor (non-tenure track), Condensed Matter Physics, International School for Advanced Studies (ISAS/SISSA), Trieste, Italy

2001-2003: Research Associate: Lehrstühl fur Theoretische Chemie, Ruhr Universität Bochum

1998-2001: Junior Research Officer, Steacie Institute for Molecular Science, National Research Council of Canada, Ottawa, Canada

Research Interests

  • Research interests are focused on the application of quantum mechanical methods in simulations of the properties and reactivity of molecules, solids, and surfaces of relevance to catalysis for energy applications. Currently, Dr. Rousseau is working on the application and development of ab initio molecular dynamics methods to the study of heterogeneous and homogeneous catalysis reaction mechanisms. This includes participation in the Center on Molecular Electrocatalysis, an Energy Frontier Research Center, and PNNL's Institute for Integrated Catalysis.

Education and Credentials

  • H. B. Sc., Chemistry, University of Windsor, Windsor, Canada, 1991.
  • MS, Inorganic Chemistry, The University of Michigan, Ann Arbor, Michigan, 1994
  • PhD, Inorganic Chemistry, The University of Michigan, Ann Arbor, Michigan, 1995
  • Postdoctoral Fellow, MPI Stuttgart, Germany 1996-1998

Awards and Recognitions

PNNL Publications

2014

  • Rousseau RJ, DA Dixon, BD Kay, and Z Dohnalek. 2014. "Dehydration, Dehydrogenation, and Condensation of Alcohols on Supported Oxide Catalysts Based on Cyclic (WO3)3 and (MoO3)3 Clusters." Chemical Society Reviews 43(22):7664-7680.  doi:10.1039/c3cs60445d
  • Chen S, MH Ho, RM Bullock, DL DuBois, M Dupuis, RJ Rousseau, and S Raugei. 2014. "Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H2 Production and Oxidation." ACS Catalysis 4(1):229-242.  doi:10.1021/cs401104w
  • Fang Z, Z Li, MS Kelley, BD Kay, S Li, JM Hennigan, RJ Rousseau, Z Dohnalek, and DA Dixon. 2014. "Oxidation, Reduction, and Condensation of Alcohols over (MO3)3 (M=Mo, W) Nanoclusters ." Journal of Physical Chemistry C 118(39):22620-22634.  doi:10.1021/jp5072132
  • Li Z, Z Fang, MS Kelley, BD Kay, RJ Rousseau, Z Dohnalek, and DA Dixon. 2014. "Ethanol Conversion on Cyclic (MO3)3 (M = Mo, W) Clusters." Journal of Physical Chemistry C 118(9):4869-4877.  doi:10.1021/jp500255f
  • Mei D, VA Glezakou, VMC Lebarbier, L Kovarik, H Wan, KO Albrecht, MA Gerber, RJ Rousseau, and RA Dagle. 2014. "Highly Active and Stable MgAl2O4 Supported Rh and Ir Catalysts for Methane Steam Reforming: A Combined Experimental and Theoretical Study." Journal of Catalysis 316:11-23.  doi:10.1016/j.jcat.2014.04.021
  • Mu R, D Cantu Cantu, X Lin, VA Glezakou, Z Wang, I Lyubinetsky, RJ Rousseau, and Z Dohnalek. 2014. "Dimerization Induced Deprotonation of Water on RuO2(110)." The Journal of Physical Chemistry Letters 5(19):3445-3450.  doi:10.1021/jz501810g
  • Yoon Y, RJ Rousseau, RS Weber, D Mei, and JA Lercher. 2014. "First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase." Journal of the American Chemical Society 136(29):10287-10298.  doi:10.1021/ja501592y

2013

  • Acharya DP, Y Yoon, Z Li, Z Zhang, X Lin, R Mu, L Chen, BD Kay, RJ Rousseau, and Z Dohnalek. 2013. "Site-Specific Imaging of Elemental Steps in Dehydration of Diols on TiO2(110)." ACS Nano 7(11):10414-10423.  doi:10.1021/nn404934q
  • Albrecht KO, VA Glezakou, RJ Rousseau, MH Engelhard, T Varga, RJ Colby, JE Jaffe, XS Li, D Mei, CF Windisch, Jr, SM Kathmann, TL Lemmon, MJ Gray, TR Hart, BL Thompson, and MA Gerber. 2013. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational ReportPNNL-22697, Pacific Northwest National Laboratory, Richland, WA. 
  • Heiden ZM, S Chen, MT Mock, WG Dougherty, WS Kassel, RJ Rousseau, and RM Bullock. 2013. "Protonation of Ferrous Dinitrogen Complexes Containing a Diphosphine Ligand with a Pendant Amine ." Inorganic Chemistry 52(7):4026-4039.  doi:10.1021/ic4000704
  • Ho MH, S Chen, RJ Rousseau, M Dupuis, RM Bullock, and S Raugei. 2013. "Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production." Chapter 6 in Application of Molecular Modeling to Challenges in Clean Energy. ACS Symposium Series, vol. 1133, ed. G Fitzgerald and N Govind, pp. 89-111.  American Chemical Society, Washington, DC. 
  • Ho MH, S Raugei, RJ Rousseau, M Dupuis, and RM Bullock. 2013. "Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-based Electrocatalysts ." Journal of Chemical Theory and Computation 9(8):3505-3514.  doi:10.1021/ct400396s
  • Mei D, VMC Lebarbier, RJ Rousseau, VA Glezakou, KO Albrecht, L Kovarik, MD Flake, and RA Dagle. 2013. "Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts." ACS Catalysis 3(6):1133-1143.  doi:10.1021/cs4000427
  • Mock MT, S Chen, MJ O'Hagan, RJ Rousseau, WG Dougherty, WS Kassel, and RM Bullock. 2013. "Dinitrogen Reduction by a Chromium(0) Complex Supported by a 16-membered Phosphorus Macrocycle." Journal of the American Chemical Society 135(31):11493-11496.  doi:10.1021/ja405668u
  • Shi H, OY Gutierrez, GL Haller, D Mei, RJ Rousseau, and JA Lercher. 2013. "Structure sensitivity of hydrogenolytic cleavage of endocyclic and exocyclic C-C bonds in methylcyclohexane over supported iridium particles." Journal of Catalysis 297:70-78.  doi:10.1016/j.jcat.2012.09.018
  • Wang Y, D Mei, J Li, and RJ Rousseau. 2013. "DFT+U Study on the Localized Electronic States and Their Potential Role During H2O Dissociation and CO Oxidation Processes on CeO2(111) Surface." Journal of Physical Chemistry C 117(44):23082-23089.  doi:10.1021/jp409953u
  • Wang Y, Y Yoon, VA Glezakou, J Li, and RJ Rousseau. 2013. "The Role of Reducible Oxide-Metal Cluster Charge Transfer in Catalytic Processes: New Insights on The Catalytic Mechanism of CO Oxidation on Au/TiO2 from Ab Initio Molecular Dynamics." Journal of the American Chemical Society 135(29):10673-10683.  doi:10.1021/ja402063v

2012

  • Glezakou VA, JE Jaffe, RJ Rousseau, D Mei, SM Kathmann, KO Albrecht, MJ Gray, and MA Gerber. 2012. "The Role of Ir in Ternary Rh-Based Catalysts for Syngas Conversion to C2+ Oxygenates." Topics in Catalysis 55(7-10):595-600.  doi:10.1007/s11244-012-9836-9
  • Kimmel GA, MD Baer, NG Petrik, J VandeVondele, RJ Rousseau, and CJ Mundy. 2012. "Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network." The Journal of Physical Chemistry Letters 3(6):778-784.  doi:10.1021/jz3001079
  • Li SC, Z Li, Z Zhang, BD Kay, RJ Rousseau, and Z Dohnalek. 2012. "Preparation, Characterization, and Catalytic Properties of Tungsten Trioxide Cyclic Trimers on FeO(111)/Pt(111)." Journal of Physical Chemistry C 116(1):908-916.  doi:10.1021/jp2093324
  • Li Z, B Smid, YK Kim, V Matolin, BD Kay, RJ Rousseau, and Z Dohnalek. 2012. "Alcohol Dehydration on Monooxo W=O and Dioxo O=W=O Species ." Journal of Physical Chemistry Letters 3(16):2168-2172.  doi:10.1021/jz300885v
  • Lin X, Y Yoon, NG Petrik, Z Li, Z Wang, VA Glezakou, BD Kay, I Lyubinetsky, GA Kimmel, RJ Rousseau, and Z Dohnalek. 2012. "Structure and Dynamics of CO2 on Rutile TiO2(110)-1x1." Journal of Physical Chemistry C 116(50):26322-26334. 
  • Raugei S, S Chen, MH Ho, B Ginovska-Pangovska, RJ Rousseau, M Dupuis, DL DuBois, and RM Bullock. 2012. "The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes." Chemistry - A European Journal 18(21):6493-6506.  doi:10.1002/chem.201103346
  • Zhang Z, Y Yoon, X Lin, DP Acharya, BD Kay, RJ Rousseau, and Z Dohnalek. 2012. "OH Group Dynamics of 1, 3-propanediol on TiO2(110)." Journal of Physical Chemistry Letters 3(22):3257-3263.  doi:10.1021/jz301412m
  • Zhao YF, RJ Rousseau, J Li, and D Mei. 2012. "Theoretical study of syngas hydrogenation to methanol on the polar Zn-terminated ZnO(0001) surface." Journal of Physical Chemistry C 116(30):15952-15961.  doi:10.1021/jp211055s

2011

  • Campbell CT, AK Datye, GA Henkelman, RF Lobo, WF Schneider, LD Spicer, WT Tysoe, JM Vohs, DR Baer, DW Hoyt, S Thevuthasan, KT Mueller, CM Wang, NM Washton, I Lyubinetsky, RG Teller, A Andersen, N Govind, K Kowalski, BC Kabius, H Wang, AA Campbell, WA Shelton, EJ Bylaska, CHF Peden, Y Wang, DL King, MA Henderson, RJ Rousseau, J Szanyi, Z Dohnalek, D Mei, BC Garrett, D Ray, JH Futrell, J Laskin, DL DuBois, LR Kuprat, and C Plata. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis WorkshopPNNL-20426, Pacific Northwest National Laboratory, Richland, WA. 
  • Chen S, RJ Rousseau, S Raugei, M Dupuis, DL DuBois, and RM Bullock. 2011. "Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations." Organometallics 30(22):6108-6118.  doi:10.1021/om200645x
  • Deskins NA, RJ Rousseau, and M Dupuis. 2011. "The Distribution of Ti3+ Surface Sites in Reduced TiO2." Journal of Physical Chemistry C 115(15):7562-7572. 
  • Govind N, KA Lopata, RJ Rousseau, A Andersen, and K Kowalski. 2011. "Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations." The Journal of Physical Chemistry Letters 2(21):2696-2701.  doi:10.1021/jz201118r
  • Kwak JH, RJ Rousseau, D Mei, CHF Peden, and J Szanyi. 2011. "The Origin of Regioselectivity in 2-butanol Dehydration on Solid Acid Catalysts." ChemCatChem 3(10):1557-1561. 
  • Kwak JH, D Mei, CHF Peden, RJ Rousseau, and J Szanyi. 2011. "(100) facets of ?-Al2O3: the active surfaces for alcohol dehydration reactions." Catalysis Letters 141(5):649-655.  doi:10.1007/s10562-010-0496-8
  • Lebarbier VMC, D Mei, DH Kim, A Andersen, JL Male, JE Holladay, RJ Rousseau, and Y Wang. 2011. "Effects of La2O3 on the mixed higher alcohols synthesis from syngas over Co catalysts: A combined theoretical and experimental study." Journal of Physical Chemistry C 115(35):17440-17451.  doi:10.1021/jp204003q
  • Li Z, Z Zhang, YK Kim, RS Smith, F Netzer, BD Kay, RJ Rousseau, and Z Dohnalek. 2011. "Growth of Ordered Ultrathin Tungsten Oxide Films on Pt(111)." Journal of Physical Chemistry C 115(13):5773-5783.  doi:10.1021/jp1108976
  • Mock MT, S Chen, RJ Rousseau, MJ O'Hagan, WG Dougherty, WS Kassel, DL DuBois, and RM Bullock. 2011. "A Rare Terminal Dinitrogen Complex of Chromium." Chemical Communications 47(44):12212-12214.  doi:10.1039/C1CC15430C

2010

  • Chen S, S Raugei, RJ Rousseau, M Dupuis, and RM Bullock. 2010. "Homogeneous Ni catalysts for H2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory ." Journal of Physical Chemistry A 114(48):12716-12724.  doi:10.1021/jp106800n
  • Deskins NA, RJ Rousseau, and M Dupuis. 2010. "Defining the Role of Excess Electrons in the Surface Chemistry of TiO2." Journal of Physical Chemistry C 114(13):5891-5897.  doi:10.1021/jp101155t
  • Devanathan R, A Venkatnathan, RJ Rousseau, M Dupuis, T Frigato, W Gu, and VH Helms. 2010. "Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane." Journal of Physical Chemistry B 114(43):13681-13690.  doi:10.1021/jp103398b
  • Dohnalek Z, I Lyubinetsky, and RJ Rousseau. 2010. "Thermally-Driven Processes on Rutile TiO2(110)-(1x1): A Direct View at the Atomic Scale." Progress in Surface Science 85(5-8):161-205.  doi:10.1016/j.progsurf.2010.03.001
  • Glezakou VA, RJ Rousseau, LX Dang, and BP McGrail. 2010. "'Structure, Dynamics and Vibrational Spectrum of Supercritical CO2/H2O Mixtures from Ab Initio Molecular Dynamics as a Function of Water Cluster Formation." Physical Chemistry Chemical Physics. PCCP 12(31):8759-8771.  doi:10.1039/B923306G
  • Govind N, RJ Rousseau, A Andersen, and K Kowalski. 2010. "Visible-Light Photoresponse of Nitrogen-Doped TiO2: Excited State Studies using Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." In Materials Research Society Symposium Proceedings, Symposium Y: Computational Approaches to Materials for Energy, vol. 1263, pp. Paper No. 1263-Y04-06.  Materials Research Society, Warrendale, PA.  doi:10.1557/PROC-1263-Y04-06
  • Mei D, RJ Rousseau, SM Kathmann, VA Glezakou, MH Engelhard, W Jiang, CM Wang, MA Gerber, JF White, and DJ Stevens. 2010. "Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study." Journal of Catalysis 271(2):325-342. 
  • Yang JY, S Chen, WG Dougherty, WS Kassel, RM Bullock, DL DuBois, S Raugei, RJ Rousseau, M Dupuis, and M Rakowski DuBois. 2010. "Hydrogen Oxidation Catalysis by a Nickel Diphosphine Complex with Pendant tert-Butyl Amines." Chemical Communications 46:8618-8620.  doi:10.1039/C0CC03246H

2009

  • Kim YK, Z Dohnalek, BD Kay, and RJ Rousseau. 2009. "Competitive Oxidation and Reduction of Aliphatic Alcohols over (WO3)3 Clusters." Journal of Physical Chemistry C 113(22):9721-9730. 
  • Rousseau RJ, GK Schenter, JL Fulton, JC Linehan, MH Engelhard, and T Autrey. 2009. "Defining Active Catalyst Structure and Reaction Pathways from ab Initio Molecular Dynamics and Operando XAFS: Dehydrogenation of Dimethylaminoborane by Rhodium Clusters ." Journal of the American Chemical Society 131(30):10516-10524. 
  • Deskins NA, RJ Rousseau, and M Dupuis. 2009. "Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)." Journal of Physical Chemistry C 113(33):14583-14586 . 
  • Zhang Z, RJ Rousseau, J Gong, BD Kay, and Z Dohnalek. 2009. "Imaging Hindered Rotations of Alkoxy Species on TiO2(110)." Journal of the American Chemical Society 131(49):17926-17932. 

2008

  • Kim YK, RJ Rousseau, BD Kay, JM White, and Z Dohnalek. 2008. "Catalytic Dehydration of 2-Propanol on (WO3)3 Clusters on TiO2(110)." Journal of the American Chemical Society 130(15):5059-5061.  doi:10.1021/ja800730g
  • Mundy CJ, RJ Rousseau, A Curioni, SM Kathmann, and GK Schenter. 2008. "A molecular approach to understanding complex systems: computational statistical mechanics using state-of-the-art algorithms on terascale computational platforms ." In SciDAC 2008: Journal of Physics: Conference Series, vol. 125, p. 012014.  IOP Publishing Ltd, Bristol, United Kingdom.  doi:10.1088/1742-6596/125/1/012014
  • Zhang Z, RJ Rousseau, J Gong, SC Li, BD Kay, Q Ge, and Z Dohnalek. 2008. "Vacancy Assisted Diffusion of Alkoxy Species on Rutile TiO2(110)." Physical Review Letters 101(15):156103.  doi:10.1103/PhysRevLett.101.156103

Fundamental & Computational Sciences

User Facilities

Research Areas

Divisions

Research Highlights

View All Research Highlights & Staff Accomplishments

RSS Feed

Contacts