Pacific Northwest National Laboratory

Research Output

Filter
Conference contribution
2013

Bio-inspired molecular catalysts for hydrogen oxidation and hydrogen production

Ho, M. H., Chen, S., Rousseau, R., Dupuis, M., Bullock, R. M. & Raugei, S., Jun 3 2013, Applications of Molecular Modeling to Challenges in Clean Energy. American Chemical Society, p. 89-111 23 p. (ACS Symposium Series; vol. 1133).

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

8 Citations (Scopus)
2010

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., Dec 1 2010, Computational Approaches to Materials for Energy. p. 7-12 6 p. (Materials Research Society Symposium Proceedings; vol. 1263).

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

2009

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

Karkamkar, A., Heldebrant, D. J., Linehan, J. C. & Autrey, T., Dec 1 2009, American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

Catalyst structure determination using operando XAFS

Linehan, J. C., 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., Dec 1 2009, American Chemical Society - 237th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

Iron, water, and carbon tetrachloride: A theoretical study

Pangovska, B. G., Camaioni, D. M. & Dupuis, M., Dec 1 2009, American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

Large scale synthesis of ammonia borane

Zheng, F., Heldebrant, D. J., Karkamkar, A., Linehan, J. C. & Autrey, T., Dec 1 2009, American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

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

Muckerman, J. T., Small, Y. A., Skone, J. H., DuBois, D. L. & Fujita, E., Dec 1 2009, American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

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., Dec 1 2009, American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

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., Dec 1 2008, American Chemical Society - 236th National Meeting and Exposition, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

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. C., Dec 1 2008, American Chemical Society - 236th National Meeting and Exposition, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

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

Dubois, D. L. & Appel, A. M., Dec 1 2008, American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

Surface chemistry of alcohols over WO3-based model catalysts

Kim, Y. K., Rousseau, R., Kay, B. D. & Dohnálek, Z., Dec 1 2008, AIChE100 - 2008 AIChE Annual Meeting, Conference Proceedings. (AIChE Annual Meeting, Conference Proceedings).

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

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., Dec 1 2008, American Chemical Society - 236th National Meeting and Exposition, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

2007

Adsorption and diffusion of transition metal clusters over γ-alumina

Aaron Deskins, N., Mei, D. & Dupuis, M., Dec 1 2007, 2007 AIChE Annual Meeting. (2007 AIChE Annual Meeting).

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

Effect of additives on the thermolysis of ammonia borane

Heldebrant, D. J., Autrey, T., Linehan, J. C., Camaioni, D. M., Rassat, S. D. & Zheng, F., Dec 31 2007, 234th ACS National Meeting, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

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. C., Dec 28 2007, 233rd ACS National Meeting, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

Toward regenerating ammonia borane from spent fuel

Camaioni, D. M., Heldebrant, D. J., Linehan, J. C., Shaw, W. J., Li, J., DuBois, D. L. & Autrey, T., Dec 31 2007, 234th ACS National Meeting, Abstracts of Scientific Papers. (ACS National Meeting Book of Abstracts).

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

2006

Catalyzed dehydrogenation of amine boranes studied by nmr

Linehan, J. C., Szymczak, N., Fulton, J. L., Chen, Y. & Autrey, T., Dec 1 2006, Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition. (ACS National Meeting Book of Abstracts; vol. 232).

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

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. C., Autrey, T. & Gutowski, M., Dec 1 2006, Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition. (ACS National Meeting Book of Abstracts; vol. 232).

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

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. C., Li, L. & Autrey, T., Dec 1 2006, Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition. (ACS National Meeting Book of Abstracts; vol. 232).

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

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., Dec 1 2006, Hydrogen Storage Materials. p. 9-14 6 p. (Materials Research Society Symposium Proceedings; vol. 927).

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

9 Citations (Scopus)

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. C. & Autrey, T., Dec 1 2006, Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition. (ACS National Meeting Book of Abstracts; vol. 232).

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

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

Gutowski, M., Li, J., Schenter, G. K., Autrey, T. & Linehan, J., Dec 1 2006, Abstracts of Papers - 232nd American Chemical Society Meeting and Exposition. (ACS National Meeting Book of Abstracts; vol. 232).

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

2001

Ab initio molecular dynamics study of the pressure induced phase transformations in cristobalite

Klug, D. D., Rousseau, R., Uehara, K., Bernasconi, M. & Tse, J. S., Dec 1 2001, 2001 International Conference on Computational Nanoscience - ICCN 2001. Laudon, M. & Romanowicz, B. (eds.). p. 129-132 4 p. (2001 International Conference on Computational Nanoscience - ICCN 2001).

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

Phase stability and thermoelectric properties of alkali-metal doped group IV clathrate compounds

Rousseau, R., Toderov, E., Uehara, K. & Tse, J. S., Dec 1 2001, 2001 International Conference on Computational Nanoscience - ICCN 2001. Laudon, M. & Romanowicz, B. (eds.). p. 125-128 4 p. (2001 International Conference on Computational Nanoscience - ICCN 2001).

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

1999

NMR characterization of simulated Hanford low-activity waste glasses and its use in understanding waste form chemical durability

Darab, J. G., Linehan, J. & McGrail, B. P., 1999, Materials Research Society Symposium - Proceedings. Materials Research Society, Vol. 556. p. 337-344 8 p.

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

6 Citations (Scopus)
1997

Synthesis and characterization of akaganeite-like ferric oxyhydroxides

Linehan, J., Darab, J. G., Matson, D. W., Chen, X. & Amonette, J. E., 1997, Materials Research Society Symposium - Proceedings. Voigt, J. A., Wood, T. E., Bunker, B. C., Casey, W. H. & Crossey, L. J. (eds.). Materials Research Society, Vol. 432. p. 157-161 5 p.

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

4 Citations (Scopus)
1995

New nanophase iron-based catalysts for hydrocracking applications

Matson, D. W., Linehan, J., Darab, J. G., Camaioni, D. M., Autrey, S. T. & Lui, E. G., 1995, Materials Research Society Symposium - Proceedings. Materials Research Society, Vol. 368. p. 243-248 6 p.

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

4 Citations (Scopus)
1994

Enhanced nanoscale catalyst precursor powders generated using a flow-through hydrothermal process

Darab, J. G., Linehan, J. & Matson, D. W., 1994, Proceedings of the Intersociety Energy Conversion Engineering Conference. Anon (ed.). IEEE, Vol. 3. p. 1313-1318 6 p.

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

Nano-crystalline powders and suspensions generated using a flow-through hydrothermal process, part I: Characterization

Darab, J. G., Buehler, M. F., Linehan, J. & Matson, D. W., 1994, Materials Research Society Symposium - Proceedings. Materials Research Society, Vol. 346. p. 499-504 6 p.

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

5 Citations (Scopus)

Nano-crystalline powders and suspensions generated using a flow-through hydrothermal process, part II: Applications

Darab, J. G., Buehler, M. F., Linehan, J. & Matson, D. W., 1994, Materials Research Society Symposium - Proceedings. Materials Research Society, Vol. 346. p. 505-510 6 p.

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

5 Citations (Scopus)
1993

Characterization of nanoscale oxide and oxyhydroxide powders using EXAFS spectroscopy

Darab, J. G., Linehan, J., Ma, Y. & Matson, D. W., 1993, Materials Research Society Symposium Proceedings. Publ by Materials Research Society, Vol. 307. p. 9-14 6 p.

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

1987

SPECTROSCOPIC CHARACTERIZATION OF ARGONNE PREMIUM COALS AND SHORT RESIDENCE TIME LIQUEFACTION PRODUCTS.

Franz, J. A., Alnajjar, M. S. & Linehan, J., 1987, ACS Division of Fuel Chemistry, Preprints. 4 ed. ACS, Vol. 32. p. 324-330 7 p.

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

1 Citation (Scopus)
1983

SILICON ELECTRODES MODIFIED WITH POLYMER BOUND METAL PHOSPHINE COMPLEXES.

DuBois, D. L., 1983, Electrochemical Society Extended Abstracts. Electrochemical Soc, Vol. 83-1. p. 788 1 p.

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

THEORETICAL STUDY OF OXIDATION REACTIONS: MECHANISM OF THE O(**3P) plus H//2CO REACTION.

Lester, W. A. & Dupuis, M., 1983, Brookhaven National Laboratory (Report) BNL. p. 180-185 6 p.

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

1981

DERIVATIZATION OF SILICON AND CARBON ELECTRODES WITH METALLOPHOSPHINE COMPLEXES.

DuBois, D. L. & Turner, J. A., 1981, American Chemical Society, Division of Petroleum Chemistry, Preprints. 3 ed. ACS, Vol. 26. p. 761 1 p.

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