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SUNCAT Publications

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Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO2 Reduction. Zachary Ulissi, Michael Tang, Jianping Xiao, Xinyan Liu, Daniel A Torelli, Mohammadreza Karamad, Kyle Cummins, Christopher Hahn, Nathan S Lewis, Thomas F Jaramillo, Karen Chan, Jens K Norskov. ACS Catalysis, 7, 6600. 2017.
Promoter effects of alkali metal cations on the electrochemical reduction of carbon dioxide. Joaquin Resasco, Leanne D. Chen, Ezra Clark, Charlie Tsai, Christopher Hahn, Thomas Jaramillo, Karen Chan, Alexis Bell. Journal of the American Chemical Society, 139, 11277-11287. 2017.
Polyol Synthesis of Cobalt–Copper Alloy Catalysts for Higher Alcohol Synthesis from Syngas. Laiza V. P. Mendes, Jonathan L. Snider, Samuel D. Fleischman, Jakob Kibsgaard, Joshua M. McEnaney, Donato A. G. Aranda, Thomas F. Jaramillo. Catalysis Letters, 147, 5399-5409. 2017.
Effects of Gold Substrates on the Intrinsic and Extrinsic Activity of High-Loading Nickel-Based Oxyhydroxide Oxygen Evolution Catalysts. Pongkarn Chakthranont, Jakob Kibsgaard, Alessandro Gallo, Joonsuk Park, Makoto Mitani, Dimosthenis Sokaras, Thomas Kroll, Robert Sinclair, Mogens B. Mogensen, Thomas F. Jaramillo. ACS Catalysis, 7, 5399-5409. 2017.
Theoretical Insights into Methane C–H Bond Activation on Alkaline Metal Oxides. Hassan Aljama, Jens K. Nørskov, Frank Abild-Pedersen. Journal of Physical Chemistry C, 121, 16440-16446. 2017.
Rh-MnO Interface Sites Formed by Atomic Layer Deposition Promote Syngas Conversion to Higher Oxygenates. Nuoya Yang, Jong Suk Yoo,, Julia Schumann, Pallavi Bothra, Joseph A Singh, Eduardo Valle, Frank Abild-Pedersen, Jens K Nørskov, Stacey F Bent. ACS Catalysis, 7, 5746-5757. 2017.
Understanding the Influence of [EMIM] Cl on the Suppression of the Hydrogen Evolution Reaction on Transition Metal Electrodes. Jeremy Feaster, Anna Jongerius, Xinyan Liu, Makoto Urushihara, Stephanie A. Nitopi, Christopher Hahn, Karen Chan, Jens K. Nørskov, Thomas F. Jaramillo. Langmuir. 2017.
High‐Energy‐Resolution X‐ray Absorption Spectroscopy for Identification of Reactive Surface Species on Supported Single‐Site Iridium Catalysts. Adam S Hoffman, Dimosthenis Sokaras, Shengjie Zhang, Louise M Debefve, Chia‐Yu Fang, Alessandro Gallo, Thomas Kroll, David A Dixon, Simon R Bare, Bruce C Gates. Chemistry–A European Journal, 23, 14760. 2017.
Understanding Selectivity for the Electrochemical Reduction of Carbon Dioxide to Formic Acid and Carbon Monoxide on Metal Electrodes. Jeremy T. Feaster, C. Shi, Etosha R. Cave, T. Hatsukade, David N. Abram, Kendra P. Kuhl, Christopher Hahn, Jens K. Nørskov, Thomas F. Jaramillo. ACS Catalysis, 7, 4822-4827. 2017.
Electrochemical CO2 reduction on Au surfaces: mechanistic aspects regarding the formation of major and minor products. Etosha R. Cave, Joseph H. Montoya, Kendra P. Kuhl, David N. Abram, Toru Hatsukade, Chuan Shi, Christopher Hahn, Jens K. Nørskov, Thomas F. Jaramillo. Physical Chemistry Chemical Physics, 19, 15856-15863. 2017.
Engineering Cu surfaces for the electrocatalytic conversion of CO2: Controlling selectivity toward oxygenates and hydrocarbons. Christopher Hahn, Toru Hatsukade, Youn-Geun Kim, Arturas Vailionis, Jack H. Baricuatro, Drew C. Higgins, Stephanie A. Nitopi, Manuel P. Soriaga, Thomas F. Jaramillo. Proceedings of the National Academy of Sciences, 114, 5918-5923. 2017.
Top-down fabrication of fluorine-doped tin oxide nanopillar substrates for solar water splitting. Maureen H. Tang, Pongkarn Chakthranont, Thomas F. Jaramillo. RCS Advances, 7, 28350-28357. 2017.
Electrochemical Activation of CO2 through Atomic Ordering Transformations of AuCu Nanoparticles. Dohyung Kim, Chenlu Xie, Nigel Becknell, Yi Yu, Mohammadreza Karamad, Karen Chan, Ethan J Crumlin, Jens K Norskov, Peidong Yang. Journal of the American Chemical Society. 2017.
A Theoretical Study of Methanol Oxidation on RuO2(110): Bridging the Pressure Gap. Allegra A. Latimer, Frank Abild-Pedersen, Jens K. Nørskov. ACS Catalysis, 7, 4527-4534. 2017.
Understanding trends in electrochemical carbon dioxide reduction rates. Xinyan Liu, Jianping Xiao, Hongjie Peng, Xin Hong, Karen Chan, Jens K. Nørskov. Nature communications. 2017.
Monodisperse Pt/Pd Bimetallic Nanocrystals Demonstrate Platinum Effect on Palladium Methane Combustion Activity and Stability. Emmett D. Goodman, Sheng Dai, An-Chih Yang, Cody J. Wrasman, Alessandro Gallo, Simon R. Bare, Adam S. Hoffman, Thomas F. Jaramillo, George W. Graham, Xiaoqing Pan, Matteo Cargnello. ACS Catalysis, 7, 4372-4380. 2017.
Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110). Joseph A. Gauthier, Colin F. Dickens, Leanne D. Chen, Andrew D. Doyle, Jens K. Nørskov. Journal of Physical Chemistry C, 121, 11455-11463. 2017.
Transition Metal-Modified Zirconium Phosphate Electrocatalysts for the Oxygen Evolution Reaction. Joel Sanchez, Mario V. Ramos-Garcés, Ieva Narkeviciute, Jorge L. Colón, Thomas F. Jaramillo. Catalysts, 7, 132. 2017.
Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte. Saskia Stegmaier, Johannes Voss, Karsten Reuter, Alan C. Luntz. Chemistry of Materials, 29, 4330-4340. 2017.
Identifying the active surfaces of electrochemically tuned LiCoO2 for oxygen evolution reaction. Zhiyi Lu, Guangxu Chen, Yanbin Li, Haotian Wang, Jin Xie, Lei Liao, Chong Liu, Yayuan Liu, Tong Wu, Yuzhang Li, Alan C. Luntz, Michal Bajdich, Yi Cui. Journal of American Chemical Society. 2017.
Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution. Charlie Tsai, Hong Li, Sangwook Park, Joonsuk Park, Hyun Soo Han, Jens K. Nørskov, Xiaolin Zheng, Frank Abild-Pedersen. Nature Communications, 8, 15113. 2017.
Dynamics of methane dissociation on transition metals. Alan C Luntz, Rainer D Beck. Journal of Vacuum Science & Technology A, 35, 05C201. 2017.
Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. Mie Andersen, Andrew J. Medford, Jens K. Nørskov, Karsten Reuter. ACS Catalysis, 7, 3960-3967. 2017.
To address surface reaction network complexity using scaling relations machine learning and DFT calculations. Zachary W. Ulissi, Andrew J. Medford, Thomas Bligaard, Jens K. Nørskov. Nature Communications
Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides. Andrew D. Doyle, Michal Bajdich, Aleksandra Vojvodic. Catalysis Letters, 147. 2017.
Importance of singlet oxygen. Alan C. Luntz, Bryan D. McCloskey. Nature Energy, 2, 17056. 2017.
Carbon Dioxide Electroreduction using a Silver–Zinc Alloy. Toru Hatsukade, Kendra P. Kuhl, Etosha R. Cave, David N. Abram, Jeremy T. Feaster, Anna L. Jongerius, Christopher Hahn, Thomas F. Jaramillo. Energy Technology, 5, 955-961. 2017.
Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces. Meredith Fields, Charlie Tsai, Leanne D. Chen, Frank Abild-Pedersen, Jens K. Nørskov, Karen Chan. ACS Catalysis, 7, 2528-2534. 2017.
Poly(vinylidene fluoride) (PVDF) Binder Degradation in Li–O2 Batteries: A Consideration for the Characterization of Lithium Superoxide. Joseph K. Papp, Jason D. Forster, Colin M. Burke, Hyo Won Kim, Alan C. Luntz, Robert M. Shelby, Jeffrey J. Urban, Bryan D. McCloskey. The Journal of Physical Chemistry Letters, 8, 1169-1174. 2017.
One- or Two-electron Water Oxidation, Hydroxyl Radical or H2O2 Evolution. Samira Siahrostami, Guo-Ling Li, Venkatasubramanian Viswanathan, Jens K. Nørskov. The Journal of Physical Chemistry Letters, 8, 1157-1160. 2017.
Development of a reactor with carbon catalysts for modular-scale, low-cost electrochemical generation of H 2 O 2. Zhihua Chen, Shucheng Chen, Samira Siahrostami, Pongkarn Chakthranont, Christopher Hahn, Dennis Nordlund, Sokaras Dimosthenis, Jens K. Nørskov, Zhenan Bao, Thomas F. Jaramillo. Reaction Chemistry & Engineering. 2017.
Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach. Lin Li, Philipp N Plessow, Michael Rieger, Simeon Sauer, Roel Sanchez, Ansgar Schaefer, Frank Abild-Pedersen. Journal of Physical Chemistry C, 121, 4261-4269. 2017.
Catalysis in Real Time using X-ray Lasers. Anders Nilsson, Jerry LaRue, Henrik Öberg, Hirohito Ogasawara, Martina Dell'Angela, Martin Beye, Henrik Öström, Jörgen Gladh, Jens K. Nørskov, Wilfried Wurth, Frank Abild-Pedersen, Lars G.M. Pettersson. Chemical Physics Letters, 675, 145-173. 2017.
Electrochemical Ammonia Synthesis - The Selectivity Challenge. Aayush R. Singh, Brian A Rohr, J. A. Schwalbe, Matteo Cargnello, Karen Chan, Thomas F. Jaramillo, Ib Chorkendorff, Jens. K. Nørskov. ACS Catalysis, 7, 706-709. 2017.
Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands. J. Fester, Max Garcia-Melchor, A.S. Walton, Michal Bajdich, Z. Li, L. Lammich, Aleksandra Vojvodic, Jeppe V. Lauritsen. Nature Communications, 8, 14169. 2017.
Operando investigation of Au-MnOx thin films with improved activity for the oxygen evolution reaction. Rasmus Frydendal, Linsey C. Seitz, D. Sokaras, T.-C. Weng, Dennis Nordlund, Ib Chorkendorff, Ifan E.L. Stephens, Thomas F. Jaramillo . Electrochimica Acta, 230, 22-28. 2017.
Mechanistic insights into heterogeneous methane activation. Allegra A. Latimer, Hassan Aljama, Arvin Kakekhani, Jong Suk Yoo, Ambarish Kulkarni, Charlie Tsai, Max Garcia-Melchor, Frank Abild-Pedersen, Jens K. Nørskov. Physical Chemistry Chemical Physics, 19, 3575-3581. 2017.
Active and Stable Ir@Pt Core–Shell Catalysts for Electrochemical Oxygen Reduction. Alaina L. Strickler, Ariel Jackson, Thomas F. Jaramillo. ACS Energy Letters, 2, 224-229. 2017.
Combining theory and experiment in electrocatalysis: Insights into materials design . Z.W. Seh, Jakob Kibsgaard, Colin F. Dickens, Ib Chorkendorff, Jens K. Nørskov, Thomas F. Jaramillo . Science, 355. 2017.
Understanding trends in C–H bond activation in heterogeneous catalysis. Allegra A. Latimer, Ambarish R. Kulkarni, Hassan Aljama, Joseph H. Montoya, Jong Suk Yoo, Charlie Tsai, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov. Nature Materials, 16, 225-229. 2017.
Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction. Liang Yu, Frank Abild-Pedersen. ACS Catalysis, 7, 864-871. 2017.
Materials for solar fuels and chemicals. J.H. Montoya, L.C. Seitz, P. Chakthranont, A. Vojvodic, T.F. Jaramillo, J.K. Nørskov. Nature Materials, 16, 70-81. 2017.
Water Dissociative Adsorption on NiO(111): Energetics and Structure of the Hydroxylated Surface. Wei Zhao, Michal Bajdich, Spencer Carey, Aleksandra Vojvodic, Jens K. Nørskov, Charles T. Campbell. ACS Catalysis, 6, 7377-7384. 2016.
Micro Fabricated Electrochemical Gas Sensor. Pierre-Alexandre Gross , Tom Larsen , Frédéric Loizeau , Thomas Jaramillo , Denis Spitzer , Beth Pruitt. Micro & Nano Letters, 5, 798-802. 2016.
Direct and continuous strain control of catalysts with tunable battery electrode materials. Haotian Wang, Shicheng Xu, Charlie Tsai, Yuzhang Li, Chong Liu, Jie Zhao, Yayuan Liu, Hongyuan Yuan, Frank Abild-Pedersen, Fritz B. Prinz, Jens K. Nørskov, Yi Cui. Science, 354, 1031-1036. 2016.
High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration. John W. F. To, Jia Wei Desmond Ng, Samira Siahrostami, Ai Leen Koh, Yangjin Lee, Zhihua Chen, Kara D. Fong, Shucheng Chen, Jiajun He, Won-Gyu Bae, Jennifer Wilcox, Hu Young Jeong, Kwanpyo Kim, Felix Studt, Jens K. Nørskov, Thomas F. Jaramillo, Zhenan Bao. Nano Research, 1-15. 2017.
Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites. Ambarish R. Kulkarni, Zhi-Jian Zhao, Samira Siahrostami, Jens K Nørskov, Felix Studt. ACS Catalysis, 6, 6531-6536. 2016.
Tandem Core-Shell Si–Ta3N5 Photoanodes for Photoelectrochemical Water Splitting. Ieva Narkeviciute, Pongkarn Chakthranont, Adriaan J. M. Mackus, Christopher Hahn, Blaise A. Pinaud, Stacey F. Bent, Thomas F. Jaramillo. Nano Letters, 16, 7565-7572. 2016.
Solar water splitting by photovoltaic-electrolysis with a solar-to-hydrogen efficiency over 30%. Jieyang Jia, Linsey C. Seitz, Jesse D. Benck, Yijie Huo, Yusi Chen, Jia Wei Desmond Ng, Taner Bilir, James S. Harris, Thomas F. Jaramillo. Nature Communications, 7, 13237. 2016.
Exploring Scaling Relations for Chemisorption Energies on Transition‐Metal‐Exchanged Zeolites ZSM‐22 and ZSM‐5. Samira Siahrostami, Hanne Falsig, Pablo Beato, Poul Georg Moses, Jens K. Nørskov, Felix Studt. ChemCatChem, 8, 767-772. 2016.