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Policy Reports

Scientific Publications | * denotes equal contribution

  1. Zhong, M.,* Tran, K.,* Min, Y.,* Wang, C.,* Wang, Z., Dinh, C. T., De Luna, P., Yu, Z., Rasouli, A. S., Brodersen, P., Sun, S., Voznyy, O., Tan, C. S., Askerka, M., Che, F., Liu, M., Seifitokaldani, A., Pang, Y., Lo, S. C., Ip, A., Ulissi, Z., & Sargent, E. H. Accelerated discovery of CO2 electrocatalysts using active machine learning.
    Nature, 2020, 581, 178-183

  2. Nam, D. H.,* De Luna, P.,* Rosas-Hernandez, A., Thevenon, A., Li, F., Agapie, T., Peters, J. C., Shekhah, O., Eddaoudi, M., & Sargent, E. H. Molecular enhancement of heterogeneous CO2 reduction.
    Nature Materials, 2020, 19, 226-276

  3. Zhang, B., Wang, L., Cao, Z., Kozlov, S. M., Garcia de Arquer, F. P., Dinh, C. T., Li, J., Wang, Z., Zheng, X., Zhang, L., Wen, Y., Voznyy, O., Comin, R., De Luna, P., Reiger, T., Bi, W., Alp, E. E., Pao, C. W., Zheng, L., Hu, Y., Ji, Y., Li, Y., Zhang, Y., Cavallo, L., Peng, H., Sargent, E. H. High-valence metals improve oxygen evolution reaction performance by modulating 3d metal oxidation cycle energetics.
    Nature Catalysis, 2020

  4. Coskun, H., Aljabour, A., De Luna, P., Sun, H., Nishiumi, N., Yoshida, T., Koller, G., Ramsey, M. G., Greunz, T., Stifter, D., Strobel, M., Hild, S., Hassel, A. W., Sariciftci, N. S., Sargent E. H., & Stadler, P. Metal‐Free Hydrogen‐Bonded Polymers Mimic Noble Metal Electrocatalysts
    Advanced Materials, 2020, 32(25)

  5. Hui, S., Shaigan, N., Neburchilov, V., Zhang, L., Malek, K., Eikerling, M., & De Luna, P. Three-Dimensional Cathodes for Electrochemical Reduction of CO2: From Macro- to Nano-Engineering
    Nanomaterials, 2020, 10(9), 1884

  6. De Luna, P., Hahn, C., Higgins, D., Jaffer, S. A., Jaramillo, T. F., & Sargent, E. H. What would it take for renewably powered electrosynthesis to displace petrochemical processes?
    Science, 2019, 364, 6438

  7. Ross, M. B., De Luna, P., Li, Y., Dinh, C. T., Kim, D., Yang, P., & Sargent E. H. Designing materials for electrochemical carbon dioxide recycling
    Nature Catalysis, 2019, 2, 648-658

  8. Liu, M., Liu, M., Wang, X., Kozlov, S. M., Cao, Z., De Luna, P., Li, H., Qui, X., Liu, K., Hu, J., Jia, C., Wang, P., Zhou, H., He, J., Zhong, M., Lan, X., Zhou, Y., Wang, Z., Li, J., Seifitokaldani, A., Dinh, C. T., Liang, H., Zou, C., Zhang, D., Yang, Y., Chan, T. S., Han, Y., Cavallo, L., Sham, T. K., Hwang, B. J., & Sargent, E. H. Quantum-Dot-Derived Catalysts for CO2 Reduction Reaction
    Joule, 2019, 3, 1-16

  9. Duan, G., Chen, L., Jing, Z., De Luna, P., Wen, L., Zhang, L., Zhao, L., Xu, J., Li, Z., Yang, Z., & Ruhong, Z. Robust Antibacterial Activity of Tungsten Oxide (WO3‑x) Nanodots
    Chemical Research in Toxicology, 2019, 32(7), 1357-1366

  10. Nandi, S., De Luna, P., Maity, R., Chakraborty, D., Daff, T. D., Burns, T. D., Woo, T. K., Ramanathan, V. Imparting Gas Selective and Pressure Dependent Porosity into a Non-Porous Solid via Coordination Flexibility
    Materials Horizons, 2019, 6, 1883-1891

  11. Pang, Y., Li, J., Wang, Z., Tan, C. S., Hsieh, P. L., Zhuang, T. T., Liang, Z. Q., Zou, C., Wang, X., De Luna, P., Edwards, J. P., Xu, Y., Li, F., Dinh, C. T., Zhong, M., Lou, Y., Wu, D., Chen, L. J., Sargent, E. H., & Sinton, D. Efficient electrocatalytic conversion of carbon monoxide to propanol using fragmented copper.
    Nature Catalysis, 2018, 2, 251-258

  12. Dinh, C. T.,* Jain, A.,* de Arquer, F. P. G.,* De Luna, P., Wang, N., Zheng, X., Cai, J., Gregory, B. Z., Voznyy O., Zhang, B., Liu, M., Sinton, D., Crumlin, E. J., & Sargent, E. H. Multi-Site Catalysts Destabilize Water Molecules and Achieve High-Activity Neutral Hydrogen Evolution.
    Nature Energy. 2018, 4, 107-114

  13. Li, J.,* Che, F.,* Pang, Y.,* Zou, C.,* Howe, J. Y., Burdynyn, T., Edwards, J. P., Wang, Y., Li, F., De Luna, P., Dinh, C. T., Zhuang, T. T., Saidaminov, M. I., Cheng, S., Wu, T., Finfrock, Y. Z., Ma, L., Hsieh, S. H., Liu, Y., Botton, G., Pong, W. F., Du, X., Guo J., Sham, T. K., Sargent, E. H., & Sinton, D. Copper adparticle enabled selective electrosynthesis of n-propanol.
    Nature Communications. 2018, 9, 4614

  14. Zhuang, T. T.,* Pang, Y.,* Liang, Z. Q., Li, Y., Tan, C. S., Li, J., Din, C. T., De Luna, P., Hsieh, P. L., Burdyny, T., Li, H. H., Liu, M., Wang, Y., Li, F., Proppe, A., Johnston, A., Wu, Z. Y., Zheng, Y. R., Ip, A. H., Tan, H., Chen, L. J., Yu, S. H., Kelly, S. O., Sinton, D., & Sargent, E. H. Copper nanocavities confine intermediates for efficient electrosynthesis of C3 alcohol fuels from carbon monoxide.
    Nature Catalysis. 2018, 1, 945-951

  15. Ross, M. B., Li, Yi., De Luna, P., Kim, D., Sargent, E. H., & Yang, P. Electrocatalytic Rate Alignment Enhances Syngas Generation.
    Joule. 2018, 3 (1), 257-264

  16. Kibria, M. G., Dinh, C. T., Seifitokaldani, A., De Luna, P., Burdyny, T., Quintero-Bermudez, R., Ross, M. B., Bushuyev, O. S., de Arquer, F. P. G., Yang, P., Sinton, D., & Sargent, E. H.  A Surface Reconstruction Route to High Productivity and Selectivity in CO2 Electroreduction Toward C2+ Hydrocarbons.
    Advanced Materials. 2018, 30 (49), 1804867

  17. Liang, Z.,* Zhuang, T.,* Seifitokaldani, A., Tan C. S., Li, Y., De Luna, P., Huang, C. W., Hsieh, P. L., Dinh, C. T., Wang, Y., Quintero-Bermudez, R., Zhou, Y., Li, J., Chen, P., Pang, Y., Lo, S. C., Chen, L. J., Tan, H., Xu, Z., Zhao, S., & Sargent, E. H. Copper-on-nitride enhances the stable electrosynthesis of multi-carbon products from CO2.
    Nature Communications. 2018, 9, 3828

  18. De Luna, P., Liang, W., Mallick, A., Shekhah, O., Garcia de Arquer,  F. P., Proppe, A.,  Todorovic, P., Kelley, S. O., Sargent, E. H., & Eddaoudi, M. Metal-Organic Framework Thin Films on High-Curvature Nanostructures Towards Tandem Electrocatalysis
    ACS Applied Materials Interfaces2018, 10 (37), 31225–31232

  19. Nam, D. H., Bushuyev, O. S., Li, J., De Luna, P., Seifitokaldani, A., Dinh, C. T., Garcia de Arquer, F. P., Wang, Y., Liang, Z., Proppe, A. H., Tan, C. S., Todorovic, P., Shekhah, O., Gabardo, C. M.,  Jo, J. W., Choi, J., Choi, M. J., Baek, S. W., Kim, J., Sinton, D., Kelley, S. O., Eddaoudi, M., & Sargent, E. H. Metal-Organic Frameworks Mediate Cu Coordination for Selective CO2 Electroreduction
    Journal of the American Chemical Society. 2018, 140 (36), 11378–11386

  20. García de Arquer, F. P.,* Bushuyev, O. S.,* De Luna, P.,* Dinh, C. T., Seifitokaldani, A., Saidaminov, M. I., Quan, L. N., Proppe, A., Kibria, M. G., Kelley, S., Sinton, D., & Sargent, E. H. 2D Metal Oxyhalide-Derived Catalysts for Efficient CO2 Electroreduction.
    Advanced Materials. 2018, 1802858

  21. Zhou, Y.,* Che, F.,* Liu, M.,* Zou, C., Liang, Z.Q., De Luna, P., Yuan, H., Li, J., Wang, Z., Chen, P., Bladt, E., Quintero-Bermudez, R., Sham, T. K., Bals, S., Hofkens, J., Sinton, D., Chen, G., & Sargent, E. H. Dopant-induced electron localization drives CO2 reduction to C2 hydrocarbons.
    Nature Chemistry. 2018, 10, 974–980

  22. Zhuang, T.,* Liang, Z.Q.,* Seifitokaldani, A.,* Li, Y., De Luna, P., Burdyny, T., Meng, F., Quintero-Bermudez, R., Dinh, C.T., Zhong, M., Che, F.L., Zhang, B., Li, J., Chen, P.N., Zheng, X.L., Liang, H.Y., Ge, W.N., Ye, B.J., Sinton, D., Yu, S.H., & Sargent, E.H. Steering post-C-C coupling selectivity enables high efficiency electroreduction of carbon dioxide to multi-carbon alcohols.
    Nature Catalysis. 2018, 1, 421–428

  23. Dinh, C. T.,* Burdyny, T.,* Kibria, M.,* Seifitokaldani, A.,* Gabardo, C., de Arquer, F. P. G., Kiani, A., Edwards, J., De Luna, P., Bushuyev, O., Zou, C., Quintero-Bermudez, R., Pang, Y., Sinton, D., & Sargent E. H. Sustained high-selectivity CO2electroreduction to ethylene via hydroxide-mediated catalysis at an abrupt reaction interface.
    Science. 2018, 360 (6390), 783-787

  24. He, S., Zhang, Y., Qiu, L., Zhang, L., Zhang B., Xie, Y., Pan, J., Chen, P., Song, H., Hu, Y., Wang, B., Dinh, C. T., De Luna, P., Banis, M. N., Wang, Z., Sham, T. K., Gong, X., Peng, H., Sargent, E. H. Chemical‐to‐Electricity Carbon: Water Device
    Advanced Materials. 2018, 1707635

  25. Bushuyev, O.S.*, De Luna, P.*, Dinh, C.T., Tao, L., Saur, G., van de Lagemaat, J., Kelley, S. O., Sargent, E.H. What should we make with CO2 and how can we make it?
    Joule. 2018, 2 (5), 825-832

  26. De Luna, P.*, Quintero-Bermudez, R.*, Dinh, C. T., Ross, M. B., Bushuyev, O., Todorovic, P., Regier, T., Yang, P., & Sargent, E. H. Electro-redeposited catalysts control morphology and oxidation state for selective carbon dioxide reduction.
    Nature Catalysis. 2018, 1 (2), 103-110

  27. De Luna, P., Wei, J. N., Bengio, Y., Aspuru-Guzik, A., & Sargent, E. H.  Use machine learning to find energy materials.
    Nature. 2017, 552 (7683), 23-25

  28. Zheng, X.*, Zhang, B.*, De Luna, P.*, Liang, Y., Comin, R., Voznyy, O., Garcia de Arquer, F. P., Liu M., Dinh, C.T., Dynes, J., Regier, T., Xin, H. L., Prendergast, D., Du, X., & Sargent, E. H. Theory-driven design of high-valence metal sites for water oxidation confirmed using in-situ soft X-ray absorption.
    Nature Chemistry. 2017, 10 (2), 149-154

  29. Zheng, X.*, De Luna, P.*, Garcia de Arquer, F. P., Zhang, B., Becknell, N., Ross, M., Liu, M., Banis, M. N., Voznyy, O., Dinh, C.T., Zhuang, T., Du, X., Yang, P., & Sargent, E. H. Sulfur-modulated tin sites enable efficient electrochemical reduction of CO2 to formate.
    Joule. 2017, 1 (4), 794-805

  30. Coskun, H., Aljabour A., De Luna, P., Farka D., Greunz, T., Stifter, D., Kus, M., Zheng, X., Liu, M., Sariciftci, N. S., Sargent, E. H., & Stadler, P. Biofunctionalized conductive polymers enable efficient CO2 electroreduction.
    Science Advances. 2017, 3 (8), e1700686

  31. Ross, M. B., Dinh, C. T., Li, Yi., Kim, D., De Luna, P., Sargent, E. H., & Yang, P. Cu-Enrichment of Nanostructured Catalysts Enables Designer Syngas Electrosynthesis from CO2.
    Journal of American Chemical Society. 2017, 139 (27), 9359–9363

  32. Klinkova, A., De Luna, P., Sargent, E. H., Kumacheva, E., & Cherepanov, P. V. Enhanced electrocatalytic performance of palladium nanoparticles with high energy surfaces in formic acid oxidation.
    Journal of Materials Chemistry A. 2017, 5, 11582-11585

  33. De Luna, P., Mahshid, S., Das, J., Luan, B., Sargent, E. H., Kelley, S. O., Zhou, R. High-Curvature Nanostructuring Enhances Probe Display for Biomolecular Detection.
    Nano Letters. 2017, 17 (2), 1289–1295

  34. Zhang, W., Ye, C., De Luna, P., Zhou, R. Snatching the Ligand or Destroying the Structure: Disruption of WW Domain by Phosphorene.
    The Journal of Physical Chemistry C. 2017, 121 (2), 1362–1370

  35. Gu, Z., De Luna, P., Yang, Z., Zhou, R. (2017). Structural Influence of Proteins Upon Adsorption to MoS2 Nanomaterials: Comparison of MoS2 Force Field Parameters.
    Physical Chemistry Chemical Physics. 19, 3039-3045

  36. Klinkova, A.*, De Luna, P.*, Dinh, C.T., Voznyy, O., Larin, E.M., Kumacheva, E., Sargent, E.H. Rational Design of Efficient Palladium Catalysts for Electroreduction of Carbon Dioxide to Formate.
    ACS Catalysis2016, 6 (12),  8115-8120

  37. Liu, M.*, Pang Y.*, Zhang, B.*, De Luna, P.*, Voznyy, O., Xu, J., Zheng, X., Dinh, C.T., Fan, F., Cao, C., García de Arquer, F. P., Safaei, T. S., Mepham, A., Klinkova, A., Kumacheva, E., Filleter, T., Sinton, D., Kelley S. O., & Sargent, E. H. Enhanced Electrocatalytic CO2 Reduction via Field-Induced Reagent Concentration.
    Nature. 2016, 537 (7620), 383-386

  38. Briard, J.G*, Fernandez, M.*, De Luna, P., Woo, T.K., Ben, R.N. QSAR Accelerated Discovery of Potent Ice Recrystallization Inhibitors.
    Scientific Reports. 2016, (6), 26403

  39. Zhang, B., Zheng, X., Voznyy, O., Comin, R., Bajdich, M., García-Melchor, M., Xu, J., Liu, M., García de Arquer, F. P., Dinh, C.T., Fan, F., Yuan, M., Yassitepe, E., Janmohamed, A., Chen, N., Reiger, T., Han, L., Liu, P., Li, Y., De Luna, P., Xin, H.L., Zheng, L., Vojvodic, A., & Sargent, E.H. Homogeneously-Dispersed Multi-Metal Oxygen-Evolving Catalysts.
    Science. 2016, 352 (6283), 333-337

  40. Nandi, S., De Luna, P., Daff T.D., Liu, M., Buchanan, W., Hawari, A.I., Woo, T.K., Vaidhyanathan, R. A Single Ligand Ultra-Microporous MOF with Exceptional CO2 Capacity and Selectivity.
    Science Advances. 2015, 1 (11),  e1500421

  41. De Luna, P., Bushnel, E. A., & Gauld, J. W.  A Molecular Dynamics Examination on Mutation Induced Catalase Activity in Coral Allene Oxide Synthase.
    The Journal of Physical Chemistry B. 2013, 117 (47), 14635–14641

  42. De Luna, P., Bushnell, E. A., & Gauld, J. W. A Density Functional Theory Investigation into the Binding of the Antioxidants Ergothioneine and Ovothiol to Copper.
    The Journal of Physical Chemistry A2013117 (19), 4057–4065

  43. Ion, B. F., Bushnell, E. A., De Luna, P., & Gauld, J. W. A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums.
    International Journal of Molecular Sciences201213(10), 12994-13011.