Pacific Northwest National Laboratory

Research Output 1975 2019

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2019
1 Citation (Scopus)

Anion control of tautomeric equilibria: Fe-H: vs. N-H influenced by NH⋯F hydrogen bonding

Chambers, G. M., Johnson, S. I., Raugei, S. & Bullock, R. M., Jan 1 2019, In : Chemical Science. 10, 5, p. 1410-1418 9 p.

Research output: Contribution to journalArticle

Carbon Monoxide
Anions
Protonation
Hydrogen bonds
Iron

A Silicon-Based Heterojunction Integrated with a Molecular Excited State in a Water-Splitting Tandem Cell

Shan, B., Brennaman, M. K., Troian-Gautier, L., Liu, Y., Nayak, A., Klug, C. M., Li, T. T., Bullock, R. M. & Meyer, T. J., Jan 1 2019, In : Journal of the American Chemical Society.

Research output: Contribution to journalArticle

Perylene
Silicon
Excited states
Heterojunctions
Electrons

Autoignition and select properties of low sample volume thermochemical mixtures from renewable sources

Olarte, M. V., Albrecht, K. O., Bays, J. T., Polikarpov, E., Maddi, B., Linehan, J., O'Hagan, M. J. & Gaspar, D. J., Feb 15 2019, In : Fuel. 238, p. 493-506 14 p.

Research output: Contribution to journalArticle

Antiknock rating
Biomass
Liquefaction
Hydrocarbons
Distillation

Catalytic Ammonia Oxidation to Dinitrogen by Hydrogen Atom Abstraction

Bhattacharya, P., Heiden, Z. M., Chambers, G. M., Johnson, S. I., Bullock, R. M. & Mock, M. T., Jan 1 2019, In : Angewandte Chemie - International Edition.

Research output: Contribution to journalArticle

Ammonia
Hydrogen
Atoms
Oxidation
Catalysts

Charge carrier transport dynamics in W/Mo-doped BiVO 4: first principles-based mesoscale characterization

Pasumarthi, V., Liu, T., Dupuis, M. & Li, C., Jan 1 2019, In : Journal of Materials Chemistry A. 7, 7, p. 3054-3065 12 p.

Research output: Contribution to journalArticle

Carrier transport
Charge carriers
Electrons
Doping (additives)
Atoms

Chokepoints in Mechanical Coupling Associated with Allosteric Proteins: The Pyruvate Kinase Example

Johnson, L. E., Ginovska, B., Fenton, A. W. & Raugei, S., Jan 1 2019, In : Biophysical Journal.

Research output: Contribution to journalArticle

Pyruvate Kinase
Energy Transfer
Proteins
Communication
Allosteric Regulation

Design and reactivity of pentapyridyl metal complexes for ammonia oxidation

Johnson, S. I., Heins, S. P., Klug, C. M., Wiedner, E., Bullock, R. M. & Raugei, S., Jan 1 2019, In : Chemical Communications. 55, 35, p. 5083-5086 4 p.

Research output: Contribution to journalArticle

Coordination Complexes
Metal complexes
Ammonia
Oxidation
Hydrogen

Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO 2 Capture

Malhotra, D., Cantu, D. C., Koech, P. K., Heldebrant, D. J., Karkamkar, A., Zheng, F., Bearden, M. D., Rousseau, R. & Glezakou, V. A., Apr 15 2019, In : ACS Sustainable Chemistry and Engineering. 7, 8, p. 7535-7542 8 p.

Research output: Contribution to journalArticle

Carbon Monoxide
Amines
Hydrogen bonds
viscosity
hydrogen

Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)

Nguyen, M. T., Akhade, S. A., Cantu, D. C., Lee, M. S., Glezakou, V. A. & Rousseau, R., Jan 1 2019, In : Catalysis Today.

Research output: Contribution to journalArticle

Cathodes
Metals
Electrodes
Alcohols
Electrochemical cells

Evaluating the impacts of amino acids in the second and outer coordination spheres of Rh-bis(diphosphine) complexes for CO2 hydrogenation

Walsh, A. P., Laureanti, J. A., Katipamula, S., Chambers, G. M., Priyadarshani, N., Lense, S., Bays, J. T., Linehan, J. & Shaw, W. J., Jan 1 2019, In : Faraday Discussions. 215, p. 123-140 18 p.

Research output: Contribution to journalArticle

Hydrogenation
hydrogenation
amino acids
esters
Amino Acids

Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines

Liao, Q., Liu, T., Johnson, S. I., Klug, C. M., Wiedner, E., Bullock, R. M. & DuBois, D. L., Jan 1 2019, In : Dalton Transactions. 48, 15, p. 4867-4878 12 p.

Research output: Contribution to journalArticle

Amines
Iron
Ligands
Boats
Carbon Monoxide

Genesis and Stability of Hydronium Ions in Zeolite Channels

Wang, M., Jaegers, N. R., Lee, M. S., Wan, C., Hu, J. Z., Shi, H., Mei, D., Burton, S. D., Camaioni, D. M., Gutiérrez, O. Y., Glezakou, V. A., Rousseau, R., Wang, Y. & Lercher, J. A., Feb 27 2019, In : Journal of the American Chemical Society. 141, 8, p. 3444-3455 12 p.

Research output: Contribution to journalArticle

Zeolites
Water
Ions
Acids
Molecules

H2 Binding, Splitting, and Net Hydrogen Atom Transfer at a Paramagnetic Iron Complex

Prokopchuk, D. E., Chambers, G. M., Walter, E. D., Mock, M. T. & Bullock, R. M., Feb 6 2019, In : Journal of the American Chemical Society. 141, 5, p. 1871-1876 6 p.

Research output: Contribution to journalArticle

Electrochemistry
Coordination Complexes
Thermodynamics
Discrete Fourier transforms
Hydrides

High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)

Hoeke, V., Tociu, L., Case, D. A., Seefeldt, L. C., Raugei, S. & Hoffman, B. M., Jul 31 2019, In : Journal of the American Chemical Society. 141, 30, p. 11984-11996 13 p.

Research output: Contribution to journalArticle

Nitrogenase
Electron Spin Resonance Spectroscopy
Hydrides
Spectrum Analysis
Spectroscopy

Impact of pH on Aqueous-Phase Phenol Hydrogenation Catalyzed by Carbon-Supported Pt and Rh

Singh, N., Lee, M. S., Akhade, S. A., Cheng, G., Camaioni, D. M., Gutiérrez, O. Y., Glezakou, V. A., Rousseau, R., Lercher, J. A. & Campbell, C. T., Feb 1 2019, In : ACS Catalysis. 9, 2, p. 1120-1128 9 p.

Research output: Contribution to journalArticle

Phenol
Phenols
Hydrogenation
Hydrogen
Carbon

Insights into the physical and chemical properties of a cement-polymer composite developed for geothermal wellbore applications

Rod, K. A., Nguyen, M. T., Elbakhshwan, M., Gills, S., Kutchko, B., Varga, T., Mckinney, A. M., Roosendaal, T. J., Childers, M. I., Zhao, C., Chen-Wiegart, Y. C. K., Thieme, J., Koech, P. K., Um, W., Chun, J., Rousseau, R., Glezakou, V. A. & Fernandez, C. A., Mar 1 2019, In : Cement and Concrete Composites. 97, p. 279-287 9 p.

Research output: Contribution to journalArticle

Chemical properties
Polymers
Cements
Physical properties
Composite materials
1 Citation (Scopus)

Interfacial Charge Modulation: An Efficient Strategy for Boosting Spatial Charge Separation on Semiconductor Photocatalysts

Tao, X., Gao, Y., Wang, S., Wang, X., Liu, Y., Zhao, Y., Fan, F., Dupuis, M., Li, R. & Li, C., Jan 1 2019, In : Advanced Energy Materials. 1803951.

Research output: Contribution to journalArticle

Photocatalysis
Photocatalysts
Electric fields
Modulation
Semiconductor materials

Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin

Pegis, M. L., Martin, D. J., Wise, C. F., Brezny, A. C., Johnson, S. I., Johnson, L. E., Kumar, N., Raugei, S. & Mayer, J. M., Jan 1 2019, In : Journal of the American Chemical Society.

Research output: Contribution to journalArticle

Protons
Iron
Porphyrins
Oxygen
Kinetics
1 Citation (Scopus)

Molecular Level Understanding of the Free Energy Landscape in Early Stages of Metal-Organic Framework Nucleation

Kollias, L., Cantu, D. C., Tubbs, M. A., Rousseau, R., Glezakou, V. A. & Salvalaglio, M., Apr 10 2019, In : Journal of the American Chemical Society. 141, 14, p. 6073-6081 9 p.

Research output: Contribution to journalArticle

Free energy
Nucleation
Metals
Ions
Dimethylformamide

Molecular Simulation of the Catalytic Regeneration of n BuLi through a Hydrometalation Route

Lee, M. S., Glezakou, V. A., Rousseau, R. & McGrail, B. P., Jan 1 2019, In : Inorganic Chemistry.

Research output: Contribution to journalArticle

regeneration
routes
catalysts
cycles
Catalysts

Octane-On-Demand: Onboard Separation of Oxygenates from Gasoline

Grubel, K., Chouyyok, W., Heldebrant, D. J., Linehan, J. & Bays, J. T., Jan 1 2019, In : Energy and Fuels.

Research output: Contribution to journalArticle

Gasoline
Fuel economy
Internal combustion engines
Liquids
Ethanol

Operando XAFS Studies on Rh(CAAC)-Catalyzed Arene Hydrogenation

Tran, B. L., Fulton, J. L., Linehan, J., Balasubramanian, M., Lercher, J. A. & Bullock, R. M., Jan 1 2019, In : ACS Catalysis. p. 4106-4114 9 p.

Research output: Contribution to journalArticle

X ray absorption
Hydrogenation
Nanoparticles
Chemical activation
Ethers

Outer Coordination Sphere Proton Relay Base and Proximity Effects on Hydrogen Oxidation with Iron Electrocatalysts

Kumar, N., Darmon, J. M., Weiss, C. J., Helm, M., Raugei, S. & Bullock, R. M., Mar 25 2019, In : Organometallics. 38, 6, p. 1391-1396 6 p.

Research output: Contribution to journalArticle

Deprotonation
electrocatalysts
Electrocatalysts
relay
Protons

Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis

Liu, T., Zhao, Q., Li, C., Lyu, Y. & Dupuis, M., Jan 1 2019, (Accepted/In press) In : Journal of Physical Chemistry C.

Research output: Contribution to journalArticle

Bismuth compounds
bismuth compounds
Computation theory
Gene Conversion
Electron affinity
3 Citations (Scopus)

Protein Scaffold Activates Catalytic CO2 Hydrogenation by a Rhodium Bis(diphosphine) Complex

Laureanti, J. A., Buchko, G. W., Katipamula, S., Su, Q., Linehan, J., Zadvornyy, O. A., Peters, J. W. & O'Hagan, M., Jan 4 2019, In : ACS Catalysis. 9, 1, p. 620-625 6 p.

Research output: Contribution to journalArticle

Rhodium
Scaffolds (biology)
Scaffolds
Hydrogenation
Proteins

The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase

Yang, G., Akhade, S. A., Chen, X., Liu, Y., Lee, M. S., Glezakou, V. A., Rousseau, R. & Lercher, J. A., Jan 1 2019, In : Angewandte Chemie - International Edition.

Research output: Contribution to journalArticle

Platinum
Hydrogen
Adsorption
Atoms
Water

Thermodynamic and kinetic studies of H2 and N2 binding to bimetallic nickel-group 13 complexes and neutron structure of a Ni(η2-H2) adduct

Cammarota, R. C., Xie, J., Burgess, S. A., Vollmer, M. V., Vogiatzis, K. D., Ye, J., Linehan, J., Appel, A., Hoffmann, C., Wang, X., Young, V. G. & Lu, C. C., Jan 1 2019, In : Chemical Science. 10, 29, p. 7029-7042 14 p.

Research output: Contribution to journalArticle

Open Access
Nickel
Free energy
Neutrons
Chemical activation
Thermodynamics

Understanding and Design of Bidirectional and Reversible Catalysts of Multielectron, Multistep Reactions

Fourmond, V., Wiedner, E., Shaw, W. J. & Léger, C., Jul 17 2019, In : Journal of the American Chemical Society. 141, 28, p. 11269-11285 17 p.

Research output: Contribution to journalArticle

Oxidation-Reduction
Electrodes
Nickel
Catalysis
Catalysts

Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms

Doudin, N., Yuk, S. F., Marcinkowski, M. D., Nguyen, M. T., Liu, J. C., Wang, Y., Novotny, Z., Kay, B. D., Li, J., Glezakou, V. A., Parkinson, G., Rousseau, R. & Dohnálek, Z., Jan 1 2019, (Accepted/In press) In : ACS Catalysis. p. 7876-7887 12 p.

Research output: Contribution to journalArticle

Ferrosoferric Oxide
Diffusion barriers
Palladium
Scanning tunneling microscopy
Magnetite
2018
9 Citations (Scopus)

A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes

Cantu, D. C., Padmaperuma, A. B., Nguyen, M. T., Akhade, S. A., Yoon, Y., Wang, Y. G., Lee, M. S., Glezakou, V. A., Rousseau, R. & Lilga, M. A., Aug 3 2018, In : ACS Catalysis. 8, 8, p. 7645-7658 14 p.

Research output: Contribution to journalArticle

Aldehydes
Hydrogenation
Catalysts
Electrolytic cells
Electrons
1 Citation (Scopus)

Atomic Origins of the Self-Healing Function in Cement-Polymer Composites

Nguyen, M. T., Wang, Z., Rod, K. A., Childers, M. I., Fernandez, C., Koech, P. K., Bennett, W. D., Rousseau, R. & Glezakou, V. A., Jan 24 2018, In : ACS Applied Materials and Interfaces. 10, 3, p. 3011-3019 9 p.

Research output: Contribution to journalArticle

Polymers
Cements
Composite materials
Vibrational spectroscopy
Hydrogen bonds
4 Citations (Scopus)

Bimodal hole transport in bulk BiVO4 from computation

Liu, T., Pasumarthi, V., Laporte, C., Feng, Z., Li, Q., Yang, J., Li, C. & Dupuis, M., Jan 1 2018, In : Journal of Materials Chemistry A. 6, 8, p. 3714-3723 10 p.

Research output: Contribution to journalArticle

Polarons
Electrons
Activation energy
Chemical activation
Gene Conversion
9 Citations (Scopus)

Carbon-supported Pt during aqueous phenol hydrogenation with and without applied electrical potential: X-ray absorption and theoretical studies of structure and adsorbates

Singh, N., Nguyen, M. T., Cantu, D. C., Mehdi, B. L., Browning, N. D., Fulton, J. L., Zheng, J., Balasubramanian, M., Gutiérrez, O. Y., Glezakou, V. A., Rousseau, R., Govind, N., Camaioni, D. M., Campbell, C. T. & Lercher, J. A., Dec 1 2018, In : Journal of Catalysis. 368, p. 8-19 12 p.

Research output: Contribution to journalArticle

X ray absorption
Adsorbates
Phenol
phenols
Phenols
15 Citations (Scopus)

Catalytic Silylation of N2 and Synthesis of NH3 and N2H4 by Net Hydrogen Atom Transfer Reactions Using a Chromium P4 Macrocycle

Kendall, A. J., Johnson, S. I., Bullock, R. M. & Mock, M. T., Feb 21 2018, In : Journal of the American Chemical Society. 140, 7, p. 2528-2536 9 p.

Research output: Contribution to journalArticle

Chromium
Hydrogen
Ligands
Atoms
Temperature
15 Citations (Scopus)
Nitrogenase
Molybdoferredoxin
Nitrogen Fixation
Structural Models
Sulfides
1 Citation (Scopus)

Electrocatalytic Hydrogen Production by a Nickel Complex Containing a Tetradentate Phosphine Ligand

Klug, C. M., Dougherty, W. G., Kassel, W. S. & Wiedner, E., Jan 1 2018, (Accepted/In press) In : Organometallics.

Research output: Contribution to journalArticle

phosphine
hydrogen production
Hydrogen production
Nickel
phosphines
6 Citations (Scopus)

Energy Transduction in Nitrogenase

Seefeldt, L. C., Hoffman, B. M., Peters, J. W., Raugei, S., Beratan, D. N., Antony, E. & Dean, D. R., Sep 18 2018, In : Accounts of Chemical Research. 51, 9, p. 2179-2186 8 p.

Research output: Contribution to journalArticle

Nitrogenase
Electrons
Adenosine Triphosphate
Hydrolysis
Proteins
1 Citation (Scopus)

Formation of Supported Graphene Oxide: Evidence for Enolate Species

Novotny, Z., Nguyen, M. T., Netzer, F. P., Glezakou, V. A., Rousseau, R. & Dohnálek, Z., Apr 18 2018, In : Journal of the American Chemical Society. 140, 15, p. 5102-5109 8 p.

Research output: Contribution to journalArticle

Graphite
Oxides
Graphene
Oxygen
Scanning Tunnelling Microscopy
Electrocatalysis
Hydrogen
Metals
Atoms
Oxidation
2 Citations (Scopus)
Hydrides
Hydrogenation
Metals
Catalysts
Carbonates

Maximal orbital analysis of molecular wavefunctions

Dupuis, M. & Nallapu, M., Jan 1 2018, (Accepted/In press) In : Journal of Computational Chemistry.

Research output: Contribution to journalArticle

Wave functions
Atoms
Molecules
Metals
Coordination Complexes
1 Citation (Scopus)

Mesoscopic Structure Facilitates Rapid CO2 Transport and Reactivity in CO2 Capture Solvents

Yu, X. Y., Yao, J., Lao, D. B., Heldebrant, D. J., Zhu, Z., Malhotra, D., Nguyen, M. T., Glezakou, V. A. & Rousseau, R., Oct 4 2018, In : Journal of Physical Chemistry Letters. 9, 19, p. 5765-5771 7 p.

Research output: Contribution to journalArticle

reactivity
mass transfer
Water
molecular structure
Mass transfer
6 Citations (Scopus)

Molecular Level Investigation of CH4 and CO2 Adsorption in Hydrated Calcium-Montmorillonite

Lee, M. S., McGrail, B. P., Rousseau, R. & Glezakou, V. A., Jan 18 2018, In : Journal of Physical Chemistry C. 122, 2, p. 1125-1134 10 p.

Research output: Contribution to journalArticle

Bentonite
montmorillonite
Clay minerals
calcium
Calcium
8 Citations (Scopus)

Reversing the Tradeoff between Rate and Overpotential in Molecular Electrocatalysts for H2 Production

Klug, C. M., Cardenas, A. J. P., Bullock, R. M., O'Hagan, M. & Wiedner, E., Apr 6 2018, In : ACS Catalysis. 8, 4, p. 3286-3296 11 p.

Research output: Contribution to journalArticle

Electrocatalysts
Catalysts
Ligands
Electrocatalysis
Structural dynamics
9 Citations (Scopus)

Rh(CAAC)-Catalyzed Arene Hydrogenation: Evidence for Nanocatalysis and Sterically Controlled Site-Selective Hydrogenation

Tran, B. L., Fulton, J. L., Linehan, J., Lercher, J. A. & Bullock, R. M., Sep 7 2018, In : ACS Catalysis. 8, 9, p. 8441-8449 9 p.

Research output: Contribution to journalArticle

Hydrogenation
Amides
Ethers
Esters
Bearings (structural)
2 Citations (Scopus)

Role of Oxygen Vacancies on Oxygen Evolution Reaction Activity: β-Ga2O3 as a Case Study

Liu, T., Feng, Z., Li, Q., Yang, J., Li, C. & Dupuis, M., Jan 1 2018, (Accepted/In press) In : Chemistry of Materials.

Research output: Contribution to journalArticle

Oxygen vacancies
Charge transfer
Oxygen
Electrons
Adsorbates

Structural characterization of the P1 intermediate state of the P-cluster of nitrogenase

Keable, S. M., Zadvornyy, O. A., Johnson, L. E., Ginovska, B., Rasmussen, A. J., Danyal, K., Eilers, B. J., Prussia, G. A., LeVan, A. X., Raugei, S., Seefeldt, L. C. & Peters, J. W., Jan 1 2018, In : Journal of Biological Chemistry. 293, 25, p. 9629-9635 7 p.

Research output: Contribution to journalArticle

Molybdoferredoxin
Nitrogenase
Oxidation-Reduction
Electrons
Proteins

Synthesis and Anisotropic Electrocatalytic Activity of Covellite Nanoplatelets with Fixed Thickness and Tunable Diameter

Liu, Y., Zhang, H., Behara, P. K., Wang, X., Zhu, D., Ding, S., Ganesh, S. P., Dupuis, M., Wu, G. & Swihart, M. T., Dec 12 2018, In : ACS Applied Materials and Interfaces. 10, 49, p. 42417-42426 10 p.

Research output: Contribution to journalArticle

Electrocatalysts
Nanostructured materials
Aspect ratio
Nanostructures
Oxygen
9 Citations (Scopus)

Water oxidation on a mononuclear manganese heterogeneous catalyst

Guan, J., Duan, Z., Zhang, F., Kelly, S. D., Si, R., Dupuis, M., Huang, Q., Chen, J. Q., Tang, C. & Li, C., Jan 1 2018, (Accepted/In press) In : Nature Catalysis.

Research output: Contribution to journalArticle

Manganese
Graphite
Oxidation
Catalysts
Water
2017
23 Citations (Scopus)

A Bimetallic Nickel-Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride

Cammarota, R. C., Vollmer, M. V., Xie, J., Ye, J., Linehan, J., Burgess, S. A., Appel, A., Gagliardi, L. & Lu, C. C., Oct 11 2017, In : Journal of the American Chemical Society. 139, 40, p. 14244-14250 7 p.

Research output: Contribution to journalArticle

Gallium
Hydrogenation
Nickel
Hydrides
formic acid