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Fundamental and Computational Sciences Directorate

Staff information


S Thomas Autrey

Catalysis Science
Pacific Northwest National Laboratory
PO Box 999
MSIN: K2-57
Richland, WA 99352


Tom Autrey is a Staff Scientist in the Fundamental and Computational Sciences Directorate at the Pacific Northwest National Laboratory. Dr. Autrey's current research interests are focused on materials and approaches to hydrogen storage for small power and on-board fuel cell applications. He is a PI on the DOE Office of Science Hydrogen Fuel Initiative, Control of Hydrogen Release and Uptake in Condensed Phases, and a CoPI on the DOE Office of Energy Efficiency and Renewable Energy's Hydrogen Storage Center of Excellence. He serves on the Lujan Center Neutron review committee at LANSCE, the Advisory Board for the Hydrocarbon Resources Gordon Research Conference and is a panel expert on the International Energy Agency (IEA) task on Hydrogen Storage.

Education and Credentials

  • Ph.D. in Chemistry from the University of Illinois, Urbana-Champaign, in 1987
  • B.S. from the University of Oregon in 1982

Affiliations and Professional Service

  • American Chemical Society
  • Materials Research Society

PNNL Publications


  • Chen G, LN Zakharov, ME Bowden, AJ Karkamkar, SM Whittemore, EB Garner, TC Mikulas, DA Dixon, T Autrey, and SY Liu. 2015. "Bis-BN Cyclohexane: A Remarkably Kinetically Stable Chemical Hydrogen Storage Material." Journal of the American Chemical Society 137(1):134-137.  doi:10.1021/ja511766p
  • Schubert DM, D Neiner, ME Bowden, SM Whittemore, JD Holladay, Z Huang, and T Autrey. 2015. "Capacity Enhancement of Aqueous Borohydride Fuels for hydrogen storage in liquids." Journal of Alloys and Compounds 645(Supplement 1):S196-S199.  doi:10.1016/j.jallcom.2015.01.063
  • Whittemore SM, and T Autrey. 2015. "Kinetic and thermodynamic study of the reduction of 1,1-diphenylethylene by a thermally frustrated diethyl ether-BCF Lewis pair." Israel Journal of Chemistry 55(2):196-201.  doi:10.1002/ijch.201400142


  • Kathmann SM, HM Cho, TM Chang, GK Schenter, KK Parab, and T Autrey. 2014. "Experimental and Theoretical Study of Molecular Response of Amine Bases in Organic Solvents ." Journal of Physical Chemistry B 118(18):4883-4888.  doi:10.1021/jp500821u
  • Lercher JA, AM Appel, T Autrey, RM Bullock, DM Camaioni, HM Cho, DA Dixon, Z Dohnalek, F Gao, VA Glezakou, MA Henderson, JZ Hu, E Iglesia, AJ Karkamkar, BD Kay, GA Kimmel, JC Linehan, J Liu, I Lyubinetsky, D Mei, CHF Peden, RJ Rousseau, GK Schenter, WJ Shaw, J Szanyi, H Wang, Y Wang, and RS Weber. 2014. "Multifunctional Catalysts to Synthesize and Utilize Energy Carriers." In Frontiers at the Interface between Homogeneous and Heterogeneous Catalysis, II, pp. 207-219.  U.S. Department of Energy, Office of Science, Washington, DC. 


  • Cantelli R, A Paolone, O Palumbo, F Leardini, T Autrey, AJ Karkamkar, and AT Luedtke. 2013. "Rotational dynamics in ammonia borane: Evidence of strong isotope effects." Journal of Alloys and Compounds 580(Supplement 1):S63-S66.  doi:10.1016/j.jallcom.2013.03.148
  • Karkamkar AJ, K Parab, DM Camaioni, D Neiner, HM Cho, TK Nielsen, and T Autrey. 2013. "A Thermodynamic and Kenetic Study of the Heterolytic Activation of Hydrogen by Frustrated Borane-Amine Lewis Pairs." Dalton Transactions 42(3):615-619.  doi:10.1039/c2dt31628e
  • Luo W, D Neiner, AJ Karkamkar, K Parab, EB Garner, DA Dixon, DW Matson, T Autrey, and SY Liu. 2013. "3-Methyl-1,2-BN-Cyclopentane: A Promising H2 Storage Material?" Dalton Transactions 42(3):611-614.  doi:10.1039/c2dt31617j
  • Nielsen TK, AJ Karkamkar, ME Bowden, F Besenbacher, TR Jensen, and T Autrey. 2013. "Methods to Stabilize and Destabilize Ammonium Borohydride." Dalton Transactions 42(3):680-687.  doi:10.1039/C2DT31591B
  • Paolone A, F Teocoli, S Sanna, O Palumbo, and T Autrey. 2013. "Temperature Dependence of the Infrared Spectrum of Ammonia Borane: Librations, Rotations, and Molecular Vibrations." Journal of Physical Chemistry C 117(2):729-734.  doi:10.1021/jp3062898


  • Aijaz A, AJ Karkamkar, YJ Choi, N Tsumori, E Ronnebro, T Autrey, H Shioyama, and Q Xu. 2012. "Immobilizing Highly Catalytically Active Pt Nanoparticles inside the Pores of Metal-Organic Framework: A Double Solvents Approach ." Journal of the American Chemical Society 134(34):13926-13929.  doi:10.1021/ja3043905
  • Camaioni DM, B Ginovska-Pangovska, GK Schenter, SM Kathmann, and T Autrey. 2012. "Analysis of the Activation and Heterolytic Dissociation of H2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl) ." Journal of Physical Chemistry A 116(26):7228-7237.  doi:10.1021/jp3039829
  • Chua YS, W Li, WJ Shaw, G Wu, T Autrey, Z Xiong, MW Wong, and P Chen. 2012. "Mechanistic Investigation on the Formation and Dehydrogenation of Calcium Amidoborane Ammoniate ." ChemSusChem 5(5):927-931.  doi:10.1002/cssc.201100523
  • Dang LX, GK Schenter, TM Chang, SM Kathmann, and T Autrey. 2012. "Role of Solvents on the Thermodynamics and Kinetics of Forming Frustrated Lewis Pairs." Journal of Physical Chemistry Letters 3(22):3312-3319.  doi:10.1021/jz301533a
  • Huang Z, and T Autrey. 2012. "Boron-nitrogen-hydrogen (BNH) compounds: recent developments in hydrogen storage, applications in hydrogenation and catalysis, and new syntheses." Energy & Environmental Science 5(11):9257-9268.  doi:10.1039/c2ee23039a
  • Kathmann SM, CJ Mundy, GK Schenter, T Autrey, PC Aeberhard, W David, MO Jones, and T Ramirez-Cuesta. 2012. "Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane." Journal of Physical Chemistry C 116(9):5926-5931.  doi:10.1021/jp207540x
  • Zhang Y, T Autrey, and CM Wolverton. 2012. "First-principles Prediction of Intermediate Products in the Decomposition of Metal Amidoboranes." Journal of Physical Chemistry C 116(51):26728-26734.  doi:10.1021/jp3106293


  • Autrey T, ME Bowden, and AJ Karkamkar. 2011. "Control of hydrogen release and uptake in amine borane molecular complexes: Thermodynamics of ammonia borane, ammonium borohydride, and the diammoniate of diborane." Faraday Discussions 151(0):157-169.  doi:10.1039/C0FD00015A
  • Bowden ME, and T Autrey. 2011. "Characterization and Mechanistic Studies of the Dehydrogenation of NHxBHx Materials." Current Opinion in Solid State and Materials Science 15(2):73-79.  doi:10.1016/j.cossms.2011.01.005
  • Chong M, AJ Karkamkar, T Autrey, S Orimo, S Jalisatgi, and CM Jensen. 2011. "Reversible Dehydrogenation of Magnesium Borohydride to Magnesium Triborane in the Solid State Under Moderate Conditions." Chemical Communications 47(4):1330-1332.  doi:10.1039/C0CC03461D
  • Neiner D, AJ Karkamkar, M Bowden, YJ Choi, AT Luedtke, JD Holladay, AM Fisher, N Szymczak, and T Autrey. 2011. "Kinetic and Thermodynamic Investigation of Hydrogen Release from Ethane 1,2-di-amineborane." Energy & Environmental Science 4(10):4187-4193.  doi:10.1039/C1EE01884A


  • Bowden ME, DJ Heldebrant, AJ Karkamkar, TE Proffen, GK Schenter, and T Autrey. 2010. "The diammoniate of diborane: Crystal structure and hydrogen release." Chemical Communications 46(45):8564-8566.  doi:10.1039/C0CC03249B
  • Chellappa RS, T Autrey, M Somayazulu, VV Struzhkin, and RJ Hemley. 2010. "High-Pressure Hydrogen Interactions with Polyaminoborane and Polyiminoborane ." Chemphyschem 11(1):93-96.  doi:10.1002/cphc.200900829
  • Chua YS, G Wu, Z Xiong, AJ Karkamkar, J Guo, M Jian, MW Wong, T Autrey, and P Chen. 2010. "Synthesis, Structure and Dehydrogenation of Magnesium Amidoborane Monoammoniate." Chemical Communications 46(31):5752-5754. 
  • He T, J Wang, G Wu, HJ Kim, TE Proffen, A Wu, W Li, T Liu, Z Xiong, C Wu, H Chu, J Guo, T Autrey, T Zhang, and P Chen. 2010. "Growth of Crystalline Polyaminoborane through Catalytic Dehydrogenation of Ammonia Borane on FeB Nanoalloy." Chemistry - A European Journal 16(43):12814-12817. 
  • Kim HJ, AJ Karkamkar, T Autrey, P Chupas, and TE Proffen. 2010. "Storing Hydrogen." In APs Science 2009, ANL-10/06, pp. 48-49.  Argonnen National Laboratory, Argonne, IL. 
  • Li J, SM Kathmann, HS Hu, GK Schenter, T Autrey, and MS Gutowski. 2010. "Theoretical Investigations on the Formation and Dehydrogenation Reaction Pathways of H(NH2BH2)nH (n=1-4) Oligomers: Importance of Dihydrogen Interactions (DHI)." Inorganic Chemistry 49(17):7710-7720. 
  • Luedtke AT, and T Autrey. 2010. "Hydrogen Release Studies of Alkali Metal Amidoboranes." Inorganic Chemistry 49(8):3905-3910. 
  • Neiner D, AT Luedtke, AJ Karkamkar, WJ Shaw, J Wang, N Browning, T Autrey, and SM Kauzlarich. 2010. "Decomposition Pathway of Ammonia Borane on the Surface of nano-BN." Journal of Physical Chemistry C 114(32):13935-13941. 
  • Palumbo O, A Paolone, P Rispoli, R Cantelli, and T Autrey. 2010. "Decomposition of NH3BH3 at sub-ambient pressures: A combined thermogravimetry-differential thermal analysis-mass spectrometry study." Journal of Power Sources 195(6):1615-1618 . 
  • Paolone A, O Palumbo, P Rispoli, R Cantelli, and T Autrey. 2010. "An Investigation of the Structural Phase Transition of Ammonia Borane." Materials Science and Engineering. A. Structural Materials: Properties, Microstructure and Processing 521-22:169-171. 
  • Rassat SD, CL Aardahl, T Autrey, and RS Smith. 2010. "Thermal Stability of Ammonia Borane: A Case Study for Exothermic Hydrogen Storage Materials." Energy and Fuels 24(4):2596-2606.  doi:10.1021/ef901430a
  • Shaw WJ, ME Bowden, AJ Karkamkar, CJ Howard, DJ Heldebrant, NJ Hess, JC Linehan, and T Autrey. 2010. "Characterization of a New Phase of Ammonia Borane." Energy & Environmental Science 3(6):796-804. 
  • Xiong Z, YS Chua, G Wu, L Wang, MW Wong, ZM Kam, T Autrey, T Kemmitt, and P Chen. 2010. "Interaction of Ammonia Borane with Li2NH and Li3N." Dalton Transactions 39(3):720-722.  doi:10.1039/B916994F


  • Hess NJ, GK Schenter, MR Hartman, LL Daemen, TE Proffen, SM Kathmann, CJ Mundy, MA Hartl, DJ Heldebrant, AC Stowe, and T Autrey. 2009. "Neutron Powder Diffraction and Molecular Simulation Study of the Structural Evolution of Ammonia Borane from 15 to 340 K." Journal of Physical Chemistry A 113(9):5723-5735.  doi:10.1021/jp900839c
  • Karkamkar AJ, SM Kathmann, GK Schenter, DJ Heldebrant, NJ Hess, MS Gutowski, and T Autrey. 2009. "Thermodynamic and Structural Investigations of Ammonium Borohydride, a Solid with a Highest Content of Thermodynamically and Kinetically Accessible Hydrogen." Chemistry of Materials 21(19):4356-4358.  doi:10.1021/cm902385c
  • Kathmann SM, VM Parvanov, GK Schenter, AC Stowe, LL Daemen, MA Hartl, JC Linehan, NJ Hess, AJ Karkamkar, and T Autrey. 2009. "Experimental and Computational Studies on Collective Hydrogen Dynamics in Ammonia Borane: Incoherent Inelastic Neutron Scattering." Journal of Chemical Physics 130(2):article no. 024507.  doi:10.1063/1.3042270
  • Kim HJ, AJ Karkamkar, T Autrey, P Chupas, and TE Proffen. 2009. "Determination of structure and phase transition of light element nanocomposites in mesoporous silica: case study of NH3BH3 in MCM-41." Journal of the American Chemical Society 131(38):13749-13755. 
  • Paolone A, O Palumbo, P Rispoli, R Cantelli, and T Autrey. 2009. "Hydrogen dynamics and characterization of the tetragonal-to-orthorhombic phase transformation in ammonia borane." Journal of Physical Chemistry C 113(14):5872-5878. 
  • Paolone A, O Palumbo, P Rispoli, R Cantelli, T Autrey, and AJ Karkamkar. 2009. "Absence of the structural phase transition in ammonia borane dispersed in mesoporous silica: evidence of novel thermodynamic properties ." Journal of Physical Chemistry C 113(24):10319-10321. 
  • 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. 
  • Wang LQ, AJ Karkamkar, T Autrey, and GJ Exarhos. 2009. "Hyperpolarized Xe-129 NMR Investigation of Ammonia Borane in Mesoporous Silica ." Journal of Physical Chemistry C 113(16):6485-6490. 
  • Wang S, W Mao, and T Autrey. 2009. "Bonding in Boranes and Their Interaction with Molecular Hydrogen at Extreme Conditions." Journal of Chemical Physics 131(14):Art. No. 144508. 


  • Cho HM, WJ Shaw, VM Parvanov, GK Schenter, AJ Karkamkar, NJ Hess, CJ Mundy, SM Kathmann, JA Sears, Jr, AS Lipton, PD Ellis, and T Autrey. 2008. "Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3." Journal of Physical Chemistry A 112(18):4277-4283. 
  • Heldebrant DJ, AJ Karkamkar, NJ Hess, ME Bowden, SD Rassat, F Zheng, KG Rappe, and T Autrey. 2008. "The Effects of Chemical Additives on the Induction Phase in Solid-State Thermal Decomposition of Ammonia Borane." Chemistry of Materials 20(16):5332-5336.  doi:10.1021/cm801253u
  • Hess NJ, ME Bowden, VM Parvanov, CJ Mundy, SM Kathmann, GK Schenter, and T Autrey. 2008. "Spectroscopic Studies of the Phase Transition in Ammonia Borane: Raman spectroscopy of single crystal NH3BH3 as a function of temperature from 88 to 330 K." Journal of Chemical Physics 128(3):Art. No. 034508.  doi:10.1063/1.2820768
  • Hess NJ, MR Hartman, C Brown, E Mamontov, AJ Karkamkar, DJ Heldebrant, LL Daemen, and T Autrey. 2008. "Quasielastic neutron scattering of -NH3 and -BH3 rotational dynamics in orthorhombic ammonia borane." Chemical Physics Letters 459(1-6):85-88.  doi:10.1016/j.cplett.2008.04.130
  • Parvanov VM, GK Schenter, NJ Hess, LL Daemen, MA Hartl, AC Stowe, DM Camaioni, and T Autrey. 2008. "Materials for Hydrogen Storage: Structure and Dynamics of Borane Ammonia Complex." Dalton Transactions (33):4514-4522.  doi:10.1039/b718138h
  • Xiong Z, YS Chua, G Wu, WL Xu, P Chen, WJ Shaw, AJ Karkamkar, JC Linehan, TD Smurthwaite, and T Autrey. 2008. "Interaction of Lithium Hydride and Ammonia Borane in THF ." Chemical Communications 43:5595-5597.  doi:10.1039/b812576g



  • Brown C, T Jacques, NJ Hess, LL Daemen, E Mamontov, JC Linehan, AC Stowe, and T Autrey. 2006. "Dynamics of Ammonia Borane Using Neutron Scattering." Physica B Condensed Matter 385(Pt.1 ):266-268. 
  • Rassat SD, RS Smith, CL Aardahl, T Autrey, AA Chin, JW Magee, GR VanSciver, and FJ Lipiecki. 2006. "Thermal Stability and Hydrogen Release Kinetics of Ammonia Borane Under Vehicle Storage Conditions." In The 232nd American Chemical Society National Meeting, Division of Fuel Chemistry, September 10-14, 2006, San Francisco, California, vol. 51, pp. 517-519.  American Chemical Society, Washington DC. 


  • Gutowska A, L Li, Y Shin, CM Wang, XS Li, JC Linehan, RS Smith, BD Kay, BA Schmid, WJ Shaw, MS Gutowski, and T Autrey. 2005. "Nano-Scaffold Mediates Hydrogen Release and Reactivity of Ammonia Borane." Angewandte Chemie International Edition 44(23):3578-3582. 





  • Camaioni DM, and T Autrey. 2001. "Thermochemical Kinetic Analysis of Mechanism for Thermal Oxidation of Organic Complexants in High-Level Wastes." In Nuclear Site Remediation: First Accomplishments of the Environmental Management Science Program, ACS Symposium Series 778 , ed. P. Gary Weller and William R. Heineman, pp. 299-313.  American Chemical Society , Washington, DC. 



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