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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. 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)

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. 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.