Pacific Northwest National Laboratory

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2020

Cobalt-Group 13 Complexes Catalyze CO2 Hydrogenation via a Co(-I)/Co(I) Redox Cycle

Vollmer, M. V., Ye, J., Linehan, J. C., Graziano, B. J., Preston, A., Wiedner, E. S. & Lu, C. C., Feb 21 2020, In : ACS Catalysis. 10, 4, p. 2459-2470 12 p.

Research output: Contribution to journalArticle

Diversion of Catalytic C-N Bond Formation to Catalytic Oxidation of NH3 through Modification of the Hydrogen Atom Abstractor

Dunn, P. L., Johnson, S. I., Kaminsky, W. & Bullock, R. M., Feb 19 2020, In : Journal of the American Chemical Society. 142, 7, p. 3361-3365 5 p.

Research output: Contribution to journalArticle

Efficient hydrogen peroxide synthesis by metal-free polyterthiophene: Via photoelectrocatalytic dioxygen reduction

Fan, W., Zhang, B., Wang, X., Ma, W., Li, D., Wang, Z., Dupuis, M., Shi, J., Liao, S. & Li, C., Jan 2020, In : Energy and Environmental Science. 13, 1, p. 238-245 8 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Electrochemically Tunable Proton-Coupled Electron Transfer in Pd-Catalyzed Benzaldehyde Hydrogenation

Koh, K., Sanyal, U., Lee, M. S., Cheng, G., Song, M., Glezakou, V. A., Liu, Y., Li, D., Rousseau, R., Gutiérrez, O. Y., Karkamkar, A., Derewinski, M. & Lercher, J. A., Jan 20 2020, In : Angewandte Chemie - International Edition. 59, 4, p. 1501-1505 5 p.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)
Open Access

Ethylene and Water Co-Adsorption on Ag/SSZ-13 Zeolites: A Theoretical Study

Horvatits, C., Li, D., Dupuis, M., Kyriakidou, E. A. & Walker, E. A., Apr 2 2020, In : Journal of Physical Chemistry C. 124, 13, p. 7295-7306 12 p.

Research output: Contribution to journalArticle

Impact of Cr and Co on 99Tc retention in magnetite: A combined study of ab initio molecular dynamics and experiments

Lee, M. S., Saslow, S. A., Um, W., Kim, D. S., Kruger, A. A., Rousseau, R. & Glezakou, V. A., Apr 5 2020, In : Journal of Hazardous Materials. 387, 121721.

Research output: Contribution to journalArticle

Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts

Akhade, S. A., Winkelman, A., Lebarbier Dagle, V., Kovarik, L., Yuk, S. F., Lee, M. S., Zhang, J., Padmaperuma, A. B., Dagle, R. A., Glezakou, V. A., Wang, Y. & Rousseau, R., Jun 2020, In : Journal of Catalysis. 386, p. 30-38 9 p.

Research output: Contribution to journalArticle

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 2020, In : Journal of the American Chemical Society. 141, 20, p. 8315-8326 12 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Mechanistic Studies on the Insertion of Carbonyl Substrates into Cu-H: Different Rate-Limiting Steps as a Function of Electrophilicity

Tran, B. L., Neisen, B. D., Speelman, A. L., Gunasekara, T., Wiedner, E. S. & Bullock, R. M., May 25 2020, In : Angewandte Chemie - International Edition. 59, 22, p. 8645-8653 9 p.

Research output: Contribution to journalArticle

Polymer-cement composites with adhesion and re-adhesion (healing) to casing capability for geothermal wellbore applications

Rod, K. A., Fernandez, C. A., Nguyen, M. T., Gardiner, J. B., Huerta, N. J., Glezakou, V. A., Varga, T., Rousseau, R. & Koech, P. K., Mar 2020, In : Cement and Concrete Composites. 107, 103490.

Research output: Contribution to journalArticle

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Bramley, G., Nguyen, M. T., Glezakou, V. A., Rousseau, R. & Skylaris, C. K., Apr 14 2020, In : Journal of Chemical Theory and Computation. 16, 4, p. 2703-2715 13 p.

Research output: Contribution to journalArticle

Reduction of substrates by nitrogenases

Seefeldt, L. C., Yang, Z. Y., Lukoyanov, D. A., Harris, D. F., Dean, D. R., Raugei, S. & Hoffman, B. M., Jan 1 2020, (Accepted/In press) In : Chemical reviews.

Research output: Contribution to journalArticle

Selective acetylene hydrogenation over single metal atoms supported on Fe3O4(001): A first-principle study

Yuk, S. F., Collinge, G., Nguyen, M. T., Lee, M. S., Glezakou, V. A. & Rousseau, R., Apr 21 2020, In : Journal of Chemical Physics. 152, 15, 154703.

Research output: Contribution to journalArticle

Open Access

Selectivity-determining steps in O2 reduction catalyzed by iron(tetramesitylporphyrin)

Brezny, A. C., Johnson, S. I., Raugei, S. & Mayer, J. M., Jan 1 2020, (Accepted/In press) In : Journal of the American Chemical Society.

Research output: Contribution to journalArticle

The Critical Role of Reductive Steps in the Nickel-Catalyzed Hydrogenolysis and Hydrolysis of Aryl Ether C−O Bonds

Wang, M., Zhao, Y., Mei, D., Bullock, R. M., Gutiérrez, O. Y., Camaioni, D. M. & Lercher, J. A., Jan 20 2020, In : Angewandte Chemie - International Edition. 59, 4, p. 1445-1449 5 p.

Research output: Contribution to journalArticle

Open Access

Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases

Artz, J. H., Zadvornyy, O. A., Mulder, D. W., Keable, S. M., Cohen, A. E., Ratzloff, M. W., Williams, S. G., Ginovska, B., Kumar, N., Song, J., McPhillips, S. E., Davidson, C. M., Lyubimov, A. Y., Pence, N., Schut, G. J., Jones, A. K., Soltis, S. M., Adams, M. W. W., Raugei, S., King, P. W. & 1 others, Peters, J. W., Jan 22 2020, In : Journal of the American Chemical Society. 142, 3, p. 1227-1235 9 p.

Research output: Contribution to journalArticle

Unravelling the water oxidation mechanism on NaTaO3-based photocatalysts

Ding, Q., Liu, Y., Chen, T., Wang, X., Feng, Z., Wang, X., Dupuis, M. & Li, C., Apr 14 2020, In : Journal of Materials Chemistry A. 8, 14, p. 6812-6821 10 p.

Research output: Contribution to journalArticle

2019

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

2 Citations (Scopus)

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., Jul 3 2019, In : Journal of the American Chemical Society. 141, 26, p. 10390-10398 9 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

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. C., O'Hagan, M. J. & Gaspar, D. J., Feb 15 2019, In : Fuel. 238, p. 493-506 14 p.

Research output: Contribution to journalArticle

Carbon nitride embedded with transition metals for selective electrocatalytic CO2 reduction

Ding, C., Feng, C., Mei, Y., Liu, F., Wang, H., Dupuis, M. & Li, C., Jan 1 2019, (Accepted/In press) In : Applied Catalysis B: Environmental. 268, 118391.

Research output: Contribution to journalArticle

Carboxyl intermediate formation via an in situ-generated metastable active site during water-gas shift catalysis

Nelson, N. C., Nguyen, M. T., Glezakou, V. A., Rousseau, R. & Szanyi, J., Oct 1 2019, In : Nature Catalysis. 2, 10, p. 916-924 9 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

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. 58, 34, p. 11618-11624 7 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

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

7 Citations (Scopus)

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

Johnson, L. E., Ginovska, B., Fenton, A. W. & Raugei, S., May 7 2019, In : Biophysical journal. 116, 9, p. 1598-1608 11 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Design and reactivity of pentapyridyl metal complexes for ammonia oxidation

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

Research output: Contribution to journalArticle

3 Citations (Scopus)

Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 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

3 Citations (Scopus)

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

1 Citation (Scopus)

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. C. & Shaw, W. J., Jan 1 2019, In : Faraday Discussions. 215, p. 123-140 18 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

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. S., Morris Bullock, R. & Dubois, D. L., Jan 1 2019, In : Dalton Transactions. 48, 15, p. 4867-4878 12 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

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

15 Citations (Scopus)

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

6 Citations (Scopus)

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

12 Citations (Scopus)

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

8 Citations (Scopus)

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 2019, In : Cement and Concrete Composites. 97, p. 279-287 9 p.

Research output: Contribution to journalArticle

4 Citations (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., Apr 4 2019, In : Advanced Energy Materials. 9, 13, 1803951.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Low-Temperature Oxidation of Methanol to Formaldehyde on a Model Single-Atom Catalyst: Pd Atoms on Fe3O4(001)

Marcinkowski, M. D., Yuk, S. F., Doudin, N., Smith, R. S., Nguyen, M. T., Kay, B. D., Glezakou, V. A., Rousseau, R. & Dohnálek, Z., Jan 1 2019, In : ACS Catalysis. p. 10977-10982 6 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Maximal orbital analysis of molecular wavefunctions

Dupuis, M. & Nallapu, M., Jan 5 2019, In : Journal of Computational Chemistry. 40, 1, p. 39-50 12 p.

Research output: Contribution to journalArticle

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

3 Citations (Scopus)

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

Norm-Conserving Pseudopotentials and Basis Sets to Explore Lanthanide Chemistry in Complex Environments

Lu, J. B., Cantu, D. C., Nguyen, M. T., Li, J., Glezakou, V. A. & Rousseau, R., Nov 12 2019, In : Journal of Chemical Theory and Computation. 15, 11, p. 5987-5997 11 p.

Research output: Contribution to journalArticle

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

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

Tran, B. L., Fulton, J. L., Linehan, J. C., Balasubramanian, M., Lercher, J. A. & Bullock, R. M., May 3 2019, In : ACS Catalysis. 9, 5, p. 4106-4114 9 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

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

1 Citation (Scopus)

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., Aug 22 2019, In : Journal of Physical Chemistry C. 123, 33, p. 20142-20151 10 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Protein Scaffold Activates Catalytic CO 2 Hydrogenation by a Rhodium Bis(diphosphine) Complex

Laureanti, J. A., Buchko, G. W., Katipamula, S., Su, Q., Linehan, J. C., 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

6 Citations (Scopus)

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., Mar 11 2019, In : Angewandte Chemie - International Edition. 58, 11, p. 3527-3532 6 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

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. C., Appel, A. M., 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
4 Citations (Scopus)

Triple hydrogen atom abstraction from Mn-NH3 complexes results in cyclophosphazenium cations

Cook, B. J., Johnson, S. I., Chambers, G. M., Kaminsky, W. & Bullock, R. M., Jan 1 2019, In : Chemical Communications. 55, 93, p. 14058-14061 4 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)