Pacific Northwest National Laboratory

Research Output 1975 2019

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Conference contribution
2013
5 Citations (Scopus)

Bio-inspired molecular catalysts for hydrogen oxidation and hydrogen production

Ho, M. H., Chen, S., Rousseau, R., Dupuis, M., Bullock, R. M. & Raugei, S., 2013, ACS Symposium Series. American Chemical Society, Vol. 1133. p. 89-111 23 p. (ACS Symposium Series; vol. 1133).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Hydrogen production
Protons
Hydrogen
Oxidation
Catalysts
2011

Adsorption and reaction of alcohols on poorly crystalline Al2O3 surfaces

Kwak, J. H., Mei, D., Rousseau, R., Szanyi, J., Wang, Y. & Peden, C. H. F., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Aluminum Oxide
Alcohols
Alumina
Crystalline materials
Adsorption

Density functional theory modeling of metal oxide catalysts

Deskins, N. A., Chen, J., Rousseau, R., Du, Y., Lyubinetsky, I., Zehr, R. & Dupuis, M., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Oxides
Density functional theory
Zeolites
Metals
Surface defects
1 Citation (Scopus)

Design of molecular electrocatalysts for carbon dioxide reduction and formate oxidation

DuBois, D. L., Boro, B. J., Galan, B., Linehan, J., Schöffel, J. & Kubiak, C., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

formic acid
Electrocatalysts
Carbon Dioxide
Carbon dioxide
Oxidation

Development of molecular electrocatalysts for hydrogen generation and utilization

DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysts
Hydrogen
Catalysts
Protons
Oxidation

Development of molecular electrocatalysts for hydrogen production and carbon dioxide reduction

DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysts
Carbon Monoxide
Hydrogen production
Carbon Dioxide
Carbon dioxide

Group 6 dinitrogen complexes supported by diphosphine ligands containing proton relays: Toward the reduction of dinitrogen to ammonia

Mock, M. T., Groves, A. N., Weiss, C. J., Chen, S., Rousseau, R., DuBois, D. L. & Bullock, R. M., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Ammonia
Protons
Ligands
Metals
Electrocatalysts

Hydrogenation of carbon dioxide to formate using ruthenium bis(diphosphino) complexes: Investigation of ligands containing proton relays

Galan, B. R., Linehan, J., Appel, A., Rakowski-DuBois, M. C. & DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

formic acid
Ruthenium
Carbon Dioxide
Hydrogenation
Protons

Is it single-metal homogeneous or polymetallic heterogeneous catalysis? Further investigation of the catalytically active species in benzene hydrogenation beginning with [RhCp*Cl 2] 2 via operando-XAFS, kinetic and poisoning studies

Bayram, E., Linehan, J., Finke, R. G., Fulton, J., Roberts, J., Smurthwaite, T. D., Ozkar, S. & Szymczak, N. K., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Benzene
Catalysis
Hydrogenation
Metals
Catalysts

Modifying electrodes with nickel-based molecular electrocatalysts for hydrogen production

Pool, D. H. & DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysts
Hydrogen production
Nickel
Ionic Liquids
Ionic liquids

Molecular catalysts for the reduction of CO2

Appel, A., Linehan, J., Boro, B. J., Galan, B. R. & DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

formic acid
Catalysts
phosphine
Hydrogen
Ruthenium

Molecular nickel diphosphine electrocatalysts for hydrogen oxidation and production: The function of proton relays in the secondary coordination sphere

Yang, J., Smith, S. E., O'Hagan, M., Kilgore, U. J., Dubois, M. R., Bullock, R. M. & DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysts
Nickel
Protons
Hydrogen
Oxidation

Ni(II) complexes for hydrogen oxidation and hydrogen production: An ab-initio molecular dynamics investigation

Raugei, S., Chen, S., Ho, M., Rousseau, R., Dupuis, M., DuBois, D. L. & Bullock, R. M., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Hydrogen production
Amines
Molecular dynamics
Hydrogen
Ligands

Nickel(II) electrocatalysts with pendant amines as proton relays for production of hydrogen and oxidation of hydrogen

Bullock, R. M., Yang, J. Y., Roberts, J., Kilgore, U. J., Helm, M., Smith, S. E., Stewart, M. P. & DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysts
Nickel
Amines
Protons
Hydrogen

Nickel and cobalt catalysts for production of H2 and oxidation of H2: Shoving protons around with pendant amines

Bullock, R. M., Yang, J. Y., Roberts, J., Kilgore, U. J., Wiedner, E., Liu, T. & DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Cobalt
Nickel
Amines
Protons
Oxidation

Preparation of electrocataysts for the reduction of CO 2 to CO

Boro, B. J., Appel, A., Galan, B. R., Linehan, J. & DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Carbon Monoxide
Catalysts
Palladium compounds
carbon monoxide dehydrogenase
Ligands

Pressure-induced chemical and physical CO2 capture with pure alkanolamines with pressure-swing regeneration

Rainbolt, J. E., Koech, P. K., Yonker, C. R., Zheng, F., Linehan, J. & Heldebrant, D. J., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Alkanolamines
Carbon Dioxide
Carbon dioxide
N-methyldiethanolamine
diethanolamine

Role of proton relays in molecular electrocatalysts for hydrogen oxidation and production

Yang, J. Y., O'Hagan, M., Shaw, W., Appel, A., Smith, S., Bullock, R. M., DuBois, M. R. & DuBois, D. L., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysts
Protons
Hydrogen
Oxidation
Catalysts

Theoretical investigation of Ni(II) complexes for hydrogen oxidation and hydrogen production

Raugei, S., Chen, S., Ho, M., Rousseau, R., Dupuis, M., DuBois, D. L. & Bullock, R. M., 2011, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Hydrogen production
Amines
Hydrogen
Ligands
Electrocatalysis
2010
1 Citation (Scopus)

Advanced chemical hydrides for hydrogen storage

Holladay, J., Karkakamkar, A., Neiner, D., Bowden, M., Heldebrandt, D., Linehan, J., Ronnebro, E., Sorensen, C., Zheng, R., Matson, D., Birnbaum, J., Smurthwaite, T., Camaioni, D. & Autrey, T., 2010, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Hydrogen storage
Hydrides
Fuel cells
Hydrogen
Boranes

Modular approach to molecular electrocatalysts for H2 production and oxidation

DuBois, D. L., Dubois, M. C. R. & Bullock, R. M., 2010, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysts
Oxidation
Catalysts
Proton transfer
Protons

Molecular catalysts for oxidation of hydrogen and production of hydrogen: Shoving protons around with pendant amines

Bullock, R. M., Yang, J. Y., Wiedner, E., Welch, K. D. & DuBois, D. L., 2010, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Amines
Protons
Hydrogen
Oxidation
Catalysts

Nickel catalysts for hydrogen oxidation and production containing diphosphine ligands with pendant amine bases

Rakowski-DuBois, M., DuBois, D. L. & Bullock, R. M., 2010, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Nickel
Amines
Hydrogen
phosphine
Electrocatalysts
1 Citation (Scopus)

Preparation of nickel and palladium electrocatalysts for the reduction of CO2

Boro, B. J., Bullock, R. M. & DuBois, D. L., 2010, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Electrocatalysts
Palladium
Nickel
Carbon Monoxide
Catalysts

Visible-light photoresponse of nitrogen-doped TiO2: Excited state studies using time-dependent density functional theory and equation-of-motion coupled cluster methods

Govind, N., Rousseau, R., Andersen, A. & Kowalski, K., 2010, Materials Research Society Symposium Proceedings. Vol. 1263. p. 7-12 6 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Time and motion study
Excited states
Equations of motion
Density functional theory
equations of motion
2009

Ammonium borohydride: Solid hydrogen storage material with highest gravimetric hydrogen content

Karkamkar, A., Heldebrant, D. J., Linehan, J. & Autrey, T., 2009, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Borohydrides
Hydrogen storage
Ammonium Compounds
Hydrogen
Boranes

Catalyst structure determination using operando XAFS

Linehan, J., Fulton, J. L., Balasubramanian, M., Chen, Y., Autrey, T., Szymczak, N. K., Franz, J. A., Finke, R. G., Bitterwolf, T. E., Shaw, W. J. & Smurthwaite, T., 2009, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Spectroscopy
Catalysts
Hydrogen storage
Organometallics
Benzene

Iron, water, and carbon tetrachloride: A theoretical study

Pangovska, B. G., Camaioni, D. M. & Dupuis, M., 2009, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Carbon tetrachloride
formic acid
Carbon Tetrachloride
Discrete Fourier transforms
Iron

Large scale synthesis of ammonia borane

Zheng, F., Heldebrant, D. J., Karkamkar, A., Linehan, J. & Autrey, T., 2009, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boranes
Ammonia
Liquids
Cryogenics
Sodium

Theoretical design of hydrogenase-inspired molecular hydrogen production catalysts through calculated free-energy landscapes and coupled Pourbaix diagrams

Muckerman, J., Small, Y. A., Skone, J. H., DuBois, D. L. & Fujita, E., 2009, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Hydrogenase
Hydrogen production
Free energy
Protons
Catalysts

Toward regeneration of ammonia borane: Thermodynamic study of Lewis Base-borane compounds in THF

Potter, R. G., Camaioni, D. M., Mock, M. T. & DuBois, D. L., 2009, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Lewis Bases
Boranes
Ammonia
Thermodynamics
Hydrogen
2008

Electrocatalytic oxidation and production of hydrogen using cobalt and nickel complexes containing diphospine ligands with pendant nitrogen bases

DuBois, D. L., Yang, J. Y. & Rakowski Dubois, M., 2008, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Cobalt
Nickel
Hydrogen
Nitrogen
Ligands

Hydride transfer from transition metal complexes to BX3: An approach to the regeneration of ammonia borane from H2

Mock, M. T., Potter, R. G., DuBois, D. L., Camaioni, D. M., Autrey, T. & Linehan, J., 2008, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boranes
Coordination Complexes
Metal complexes
Ammonia
Hydrides

Roles of the first and second coordination spheres in carbon dioxide reduction catalysts

DuBois, D. L. & Appel, A., 2008, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Carbon Dioxide
Carbon dioxide
Carbon Monoxide
Catalysts
formic acid

Surface chemistry of alcohols over WO3-based model catalysts

Kim, Y. K., Rousseau, R., Kay, B. D. & Dohnálek, Z., 2008, AIChE Annual Meeting, Conference Proceedings.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Surface chemistry
Alcohols
Catalysts

Toward the regeneration of ammonia borane: Modeling hydride transfer to prospective BX3 compounds

Potter, R. G., Mock, M. T., Li, J., Camaioni, D. M. & DuBois, D. L., 2008, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boranes
Ammonia
Hydrides
Boron
Hydrogen storage
2007

Adsorption and diffusion of transition metal clusters over γ-alumina

Aaron Deskins, N., Mei, D. & Dupuis, M., 2007, 2007 AIChE Annual Meeting.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Aluminum Oxide
Adsorption
Transition metals
Alumina
Metals

Effect of additives on the thermolysis of ammonia borane

Heldebrant, D. J., Autrey, T., Linehan, J., Camaioni, D. M., Rassat, S. D. & Zheng, F., 2007, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boranes
Thermolysis
Ammonia
Hydrogen
Hydrogen storage

Role of the first coordination sphere in hydrogen oxidation/production, hydrogen storage, and carbon dioxide reduction catalysts

DuBois, D. L., Rakowski Dubois, M. C., Curtis, C., Franz, J. A. & Linehan, J., 2007, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Hydrogen storage
Carbon Dioxide
Hydrogen
Hydrides
Oxidation

Toward regenerating ammonia borane from spent fuel

Camaioni, D. M., Heldebrant, D. J., Linehan, J., Shaw, W. J., Li, J., DuBois, D. L. & Autrey, T., 2007, ACS National Meeting Book of Abstracts.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boranes
Spent fuels
Ammonia
Borates
Hydrogen
2006

Catalyzed dehydrogenation of amine boranes studied by nmr

Linehan, J., Szymczak, N., Fulton, J. L., Chen, Y. & Autrey, T., 2006, ACS National Meeting Book of Abstracts. Vol. 232.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boranes
Dehydrogenation
Amines
Cyclohexylamines
Butylamines

Computational modeling of H(BH2NH2)nH oligomers: Understanding the electronic structures of boron-nitrogen hydrides as potential hydrogen storage materials

Li, J., Kathmann, S. M., Schenter, G. K., Linehan, J., Autrey, T. & Gutowski, M., 2006, ACS National Meeting Book of Abstracts. Vol. 232.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boron
Hydrogen storage
Oligomers
Hydrides
Electronic structure

Effect of higher loading on the dehydrogenation properties of nano-phase ammonia borane

Stowe, A. C., Karkamkar, A., Schmid, B. A., Shaw, W. J., Linehan, J., Li, L. & Autrey, T., 2006, ACS National Meeting Book of Abstracts. Vol. 232.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boranes
Dehydrogenation
Ammonia
Hydrogen storage
Silicon Dioxide
9 Citations (Scopus)

Mechanistic studies of hydrogen release from solid amine borane materials

Bowden, M., Kemmitt, T., Shaw, W., Hess, N., Linehan, J., Gutowski, M., Schmid, B. & Autrey, T., 2006, Materials Research Society Symposium Proceedings. Vol. 927. p. 9-14 6 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boranes
Ammonia
Amines
Hydrogen
Substitution reactions

Spectroscopic investigations of ammonium borohydride and diammoniate of diborane: Evaluating the potential of a hydrogen storage material

Heldebrant, D. J., Stowe, A. C., Karkamkar, A., Hess, N. J., Gutowski, M., Linehan, J. & Autrey, T., 2006, ACS National Meeting Book of Abstracts. Vol. 232.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Borohydrides
Hydrogen storage
Ammonium Compounds
Hydrogen
Degradation

Thermodynamics of hydrogen release from the molecular BNC compounds: A computational study

Gutowski, M., Li, J., Schenter, G. K., Autrey, T. & Linehan, J., 2006, ACS National Meeting Book of Abstracts. Vol. 232.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Dehydrogenation
Hydrogen
Thermodynamics
Hydrides
Carbon
2005
2 Citations (Scopus)

Catalysis for hydrogen storage

Linehan, J., Autrey, T., Fulton, J. L., Chen, Y. & Balasubramanian, M., 2005, ACS Division of Fuel Chemistry, Preprints. 2 ed. Vol. 50. p. 540 1 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Hydrogen storage
Ruthenium
Catalysis
Boron
Reaction products

Catalysis for hydrogen storage

Linehan, J., Autrey, T., Fulton, J. L., Chen, Y. & Balasubramanian, M., 2005, ACS National Meeting Book of Abstracts. Vol. 230.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Hydrogen storage
Catalysis
X ray absorption fine structure spectroscopy
Boranes
Rhodium

Neutron scattering studies of boron-containing hydrogen storage materials

Stowe, A. C., Daemen, L. L., Hartl, M. A., Linehan, J., Hess, N. J., Gutowski, M. & Autrey, T., 2005, ACS National Meeting Book of Abstracts. Vol. 230.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Boranes
Boron
Hydrogen storage
Neutron scattering
Ammonia
8 Citations (Scopus)

Relative stability of (NH3BH3)2, [NH3-BH2-NH3]+ BH4 -, and [BH3-NH2-BH3]- NH4 +

Gutowski, M., Bachorz, R., Autrey, T. & Linehan, J., 2005, ACS Division of Fuel Chemistry, Preprints. 2 ed. Vol. 50. p. 496-498 3 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Molecules
Dipole moment
Hydrogen storage
Dimers
Electronic structure