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SUNCAT Publications

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Combining Experiment and Theory to Unravel the Mechanism of Two-Electron Oxygen Reduction at a Selective and Active Co-Catalyst. Vanessa Bukas, Hyo Won Kim, Robert Sengpiel, Kristian Knudsen, Johannes Voss, Bryan McCloskey, Alan Luntz. ACS Catalysis. 2018.
Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations. Elisabeth M. Dietze, Frank Abild-Pedersen, Philipp N. Plessow. The Journal of Physical Chemistry C, 122, 26563-26569. 2018.
In situ observation of phase changes of a silica-supported cobalt catalyst for the Fischer-Tropsch process by the development of a synchrotron-compatible in situ/operando powder X-ray diffraction cell. Adam S. Hoffman , Joseph A. Singh, Stacey F. Bent, Simon R. Bare. Journal of Synchrotron Radiation, 25, 1673-1682. 2018.
Improved CO2 reduction activity towards C2+ alcohols on a tandem gold on copper electrocatalyst. Carlos G. Morales-Guio, Etosha R. Cave, Stephanie A. Nitopi, Jeremy T. Feaster, Lei Wang, Kendra P. Kuhl, Ariel Jackson, Natalie C. Johnson, David N. Abram, Toru Hatsukade, Christopher Hahn, Thomas F. Jaramillo. Nature Catalysis, 1, 764-771. 2018.
Theoretical and Experimental Studies of CoGa Catalysts for the Hydrogenation of CO2 to Methanol. Joseph A. Singh, Ang Cao, Julia Schumann, Tao Wang, Jens K. Nørskov, Frank Abild-Pedersen, Stacey F. Bent. Catalysis Letters, 148, 3583-3591. 2018.
Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes. Robert Sandberg , Martin H. Hansen, Jens K. Nørskov , Frank Abild-Pedersen, Michal Bajdich. ACS Catalysis, 8, 10555. 2018.
Synthesis of Colloidal Pd/Au Dilute Alloy Nanocrystals and Their Potential for Selective Catalytic Oxidations. Cody J. Wrasman, Alexey Boubnov, Andrew R. Riscoe, Adam S. Hoffman, Simon R. Bare, Matteo Cargnello. Journal of American Chemical Society, 140, 12930-12939. 2018.
Mechanistic Insights into the Synthesis of Higher Alcohols from Syngas on CuCo Alloys. Ang Cao, Julia Schumann, Tao Wang, Linan Zhang, Jianping Xiao, Pallavi Bothra, Yuan Liu, Frank Abild-Pedersen, Jens K Nørskov. ACS Catalysis, 8, 10148-10155. 2018.
Tuning Methane Activation Chemistry on Alkaline Earth Metal Oxides by Doping. Hassan Aljama, Jens K Nørskov, Frank Abild-Pedersen. The Journal of Physical Chemistry C, 122 , 22544-22548. 2018.
Discovery of a highly active molybdenum phosphide catalyst for methanol synthesis from CO and CO2. Melis S. Duyar, Charlie Tsai, Jonathan L. Snider, Joseph Singh, Alessandro Gallo, Jong Suk Yoo, Andrew J. Medford, Frank Abild-Pedersen, Felix Studt, Jakob Kibsgaard, Stacey Bent, Jens K. Nørskov, Thomas F. Jaramillo. Angewandte Chemie, 130, 15265-15270. 2018.
Low-Temperature Methane Partial Oxidation to Syngas with Modular Nanocrystal Catalysts. Emmett Goodman, Allegra A. Latimer, An-Chih Yang, Liheng Wu, Nadia Tahsini, Frank Abild-Pedersen, Matteo Cargnello. ACS Applied Nano Materials, 1 , 5258-5267. 2018.
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer. Leanne D. Chen, Michal Bajdich, J. Mark P. Martirez, Caroline M. Krauter, Joseph A. Gauthier, Emily A. Carter, Alan C. Luntz, Karen Chan, Jens K. Nørskov. Nature Communications, 9, 3202 . 2018.
A Strong Support Effect in Selective Propane Dehydrogenation Catalyzed by Ga(i-Bu)3 Grafted onto γ-Alumina and Silica. Kai C Szeto, Zachary R Jones, Nicolas Merle, César Rios, Alessandro Gallo, Frederic Le Quemene, Laurent Delevoye, Régis M Gauvin, Susannah L Scott, Mostafa Taoufik. ACS Catalysis, 8, 7566-7577. 2018.
Direct Methane to Methanol: The Selectivity-Conversion Limit and Design Strategies. Allegra A. Latimer, Arvin Kakekhani, Ambarish Kulkarni, Jens K. Nørskov. ACS Catalysis, 8, 6894. 2018.
Theoretical investigation of methane oxidation on Pd (111) and other metallic surfaces. Jong Suk Yoo, Julia Schumann, Felix Studt, Frank Abild-Pedersen, Jens K Nørskov. The Journal of Physical Chemistry C, 122, 16023-16032. 2018.
Theoretical Investigations of Transition-Metal Surface Energies Under Lattice Strain and CO Environment. Michael Tang, Zachary Ulissi, Karen Chan. The Journal of Physical Chemistry C, 122 , 14481-14487. 2018.
The Role of Subsurface Oxygen on Cu Surfaces for CO2 Electrochemical Reduction. Meredith Fields, Xin Hong, Jens K Nørskov, Karen Chan. Journal of Physical Chemistry C, 122 , 16209-16215. 2018.
Designing Boron Nitride Islands in Carbon Materials for Efficient Electrochemical Synthesis of Hydrogen Peroxide. Shucheng Chen, Zhihua Chen, Samira Siahrostami, Drew Higgins, Dennis Nordlund, Dimosthenis Sokaras, Taeho Roy Kim, Yunzhi Liu, Xuzhou Yan, Elisabeth Nilsson, Robert Sinclair, Jens K. Norskov, Thomas F. Jaramillo, Zhenan Bao. Journal of the American Chemical Society, 140, 7851-7859. 2018.
On the Nature of Lone Pair–Surface Bonds and Their Scaling Relations. Arvin Kakekhani, Luke T. Roling, Ambarish Kulkarni, Allegra A. Latimer, Hadi Abroshan, Julia Schumann, Hassan Aljama, Samira Siahrostami, Sohrab Ismail-Beigi, Frank Abild-Pedersen, Jens K. Nørskov. Inorganic Chemistry, 57 , 7222-7238. 2018.
Standards and Protocols for Data Acquisition and Reporting for Studies of the Electrochemical Reduction of Carbon Dioxide. Ezra L. Clark, Joaquin Resasco, Alan T. Landers, John C. Lin, Linh-Thao Chung, Amber Walton, Christopher Hahn, Thomas F. Jaramillo, Alexis T. Bell. ACS Catalysis, 8, 6560-6570. 2018.
The Predominance of Hydrogen Evolution on Transition Metal Sulfides and Phosphides under CO2 Reduction Conditions: An Experimental and Theoretical Study. Alan T. Landers, Meredith Fields, Daniel A. Torelli, Jianping Xiao, Thomas R. Hellstern, Sonja A. Francis, Charlie Tsai, Jakob Kibsgaard, Nathan S. Lewis, Karen Chan, Christopher Hahn, Thomas F. Jaramillo. ACS Energy Letters, 3, 1450-1457. 2018.
Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis. Aayush Singh, Joseph H. Montoya, Brian Andrew Rohr, Charlie Tsai , Aleksandra Vojvodic, Jens K. Nørskov. ACS Catalysis, 8, 4017-4024. 2018.
A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis. Shaama Mallikarjun Sharada, Aayush Singh, Brian Andrew Rohr, Yanjing Su, Lijie Qiao, Jens K. Nørskov. Physical Chemistry Chemical Physics, 20, 4982. 2018.
Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides. Joseph H. Montoya, Andrew Doyle, Jens K. Nørskov, Aleksandra Vojvodic. Physical Chemistry Chemical Physics, 20, 3813-3818. 2018.
The Role of Sodium in Tuning Product Distribution in Syngas Conversion by Rh Catalysts. Nuoya Yang, Xinyan Liu, Arun S. Asundi, Jens K. Nørskov, Stacey F. Bent. Catalysis Letters, 148, 289
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces. Shaama Mallikarjun Sharada, Thomas Bligaard, Alan C. Luntz, Geert-Jan Kroes, Jens K. Nørskov. The Journal of Physical Chemistry C, 121, 19807-19815. 2017.
Spin Uncoupling in Chemisorbed OCCO and CO2–Two High-Energy Intermediates in Catalytic CO2 Reduction. Svante Hedström, Egon Campos Dos Santos, Chang Liu, Karen Chan, Frank Abild-Pedersen, Lars GM Pettersson. The Journal of Physical Chemistry C, 122, 12251-12258. 2018.
Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes. Drew Higgins, Melissa Wette, Brenna M. Gibbons, Samira Siahrostami, Christopher Hahn, Maria Escudero-Escribano, Max Garcia-Melchor, Zachary Ulissi, Ryan C. Davis, Apurva Mehta, Bruce M. Clemens, Jens K. Nørskov, Thomas F. Jaramillo. ACS Applied Energy Materials, 1, 1990-1999. 2018.
Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene. Charlotte Kirk, Leanne D. Chen, Samira Siahrostami, Mohammadreza Karamad, Michal Bajdich, Johannes Voss, Jens K. Nørskov, Karen Chan. ACS Central Science, 3, 1286-1293. 2017.
Structure‐Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability. Luke T Roling, Frank Abild‐Pedersen. ChemCatChem, 10, 1643-1650. 2018.
Single Metal Atoms Anchored in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications. Seoin Back, Ambarish R. Kulkarni, Samira Siahrostami. Chem Cat Chem, 10, 1-7. 2018.
Selectivity of synthesis gas conversion to C2+ oxygenates on fcc (111) transition metal surfaces. Julia Schumann, Andrew J Medford, Jong Suk Yoo, Zhi-Jian Zhao, Pallavi Bothra, Ang Cao, Felix Studt, Frank Abild-Pedersen, Jens K Norskov. ACS Catalysis, 8, 3447-3453. 2018.
Trends in the Catalytic Activity of Hydrogen Evolution during CO2 Electroreduction on Transition Metals. Etosha R. Cave, Chuan Shi, Kendra P. Kuhl, Toru Hatsukade, David N. Abram, Christopher Hahn, Karen Chan, Thomas F. Jaramillo. ACS Catalysis, 8, 3035-3040. 2018.
Generic approach to access barriers in dehydrogenation reactions. Liang Yu, Laia Vilella, Frank Abild-Pedersen. Communications Chemistry, 1, 2. 2018.
Ultrathin Cobalt Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for the Oxygen Reduction Reaction. Hadi Abroshan, Pallavi Bothra, Seoin Back, Ambarish Kulkarni, Jens K. Nørskov, Samira Siahrostami. The Journal of Physical Chemistry C, 122, 4783-4791. 2018.
High-efficiency oxygen reduction to hydrogen peroxide catalysed by oxidized carbon materials. Zhiyi Lu, Guangxu Chen, Samira Siahrostami, Zhihua Chen, Kai Liu, Jin Xie, Lei Liao, Tong Wu, Dingchang Lin, Yayuan Liu, Thomas F. Jaramillo, Jens K. Nørskov, Yi Cui. Nature Catalysis, 156-162. 2018.
Metal ion cycling of Cu foil for selective C–C coupling in electrochemical CO2 reduction. Kun Jiang, Robert B Sandberg, Austin J Akey, Xinyan Liu, David C Bell, Jens K Nørskov, Karen Chan, Haotian Wang. Nature Catalysis, 1, 111-119. 2018.
Engineering Ru@Pt Core-Shell Catalysts for Enhanced Electrochemical Oxygen Reduction Mass Activity and Stability. Ariel Jackson, Alaina Strickler, Drew Higgins, Thomas F. Jaramillo. Nanomaterials, 8, 38. 2018.
Defective Carbon-Based Materials for the Electrochemical Synthesis of Hydrogen Peroxide. Shucheng Chen, Zhihua Chen, Samira Siahrostami, Taeho Roy Kim, Dennis Nordlund, Dimosthenis Sokaras, Stanislaw Nowak, John W. F. To, Drew Higgins, Robert Sinclair, Jens K. Nørskov, Thomas F. Jaramillo, Zhenan Bao. ACS Sustainable Chemistry & Engineering, 6, 311-317. 2018.
Formic Acid Dissociative Adsorption on NiO(111): Energetics and Structure of Adsorbed Formate. Wei Zhao, Andrew D. Doyle, Sawyer E. Morgan, Michal Bajdich, Jens K. Nørskov, Charles T. Campbell. The Journal of Physical Chemistry C, 121, 28001-28006. 2017.
Cation-exchanged zeolites for the selective oxidation of methane to methanol . Ambarish Kulkarni, Zhi-Jian Zhao, Samira Siahrostami, Jens K Norskov, Felix Studt. Catalysis Science & Technology, 8, 114-123. 2017.
High-efficiency Oxygen Reduction to Hydrogen Peroxide Catalyzed by Oxidized Carbon Materials . Zhiyi Lu, Guangxu Chen, Samira Siahrostami, Zhihua Chen, Kai Liu, Jin Xie, Lei Liao, Dingchang Lin, Yayuan Liu, Thomas F. Jaramillo, Jens K. Nørskov, Yi Cui. Nature Catalysis, 1, 156-162. 2017.
Impact of Nanostructuring on the Photoelectrochemical Performance of Si-Ta3N5 Nanowire Photoanodes. Ieva Narkeviciute, Thomas F. Jaramillo. Journal of Physical Chemistry C, 27295-27302. 2017.
Highly Stable Molybdenum Disulfide Protected Silicon Photocathodes for Photoelectrochemical Water Splitting. Laurie A. King, Thomas R. Hellstern, Joonsuk Park, Robert Sinclair, Thomas F. Jaramillo. Applied Materials & Interfaces. 2017.
Theoretical Investigations into Defected Graphene for electrochemical Reduction of CO2. Samira Siahrostami, Kun Jiang, Mohammadreza Karamad, Karen Chan, Haotian Wang, Jens Nørskov. ACS Sustainable Chemistry and Engineering. 2017.
Systematic Structure–Property Relationship Studies in Palladium-Catalyzed Methane Complete Combustion. Joshua J Willis, Alessandro Gallo, Dimosthenis Sokaras, Hassan Aljama, Stanislaw H Nowak, Emmett D Goodman, Liheng Wu, Christopher J Tassone, Thomas F Jaramillo, Frank Abild-Pedersen, Matteo Cargnello. ACS Catalysis, 7, 7810-7821. 2017.
Electrochemical CO2 Reduction over Compressively Strained CuAg Surface Alloys with Enhanced Multi-Carbon Oxygenate Selectivity. Ezra L. Clark, Christopher Hahn, Thomas F. Jaramillo, Alexis T. Bell. Journal of the American Chemical Society. 2017.
Effects of Ta3N5 Morphology and Composition on the Performance of Si-Ta3N5 Photoanodes. Ieva Narkeviciute, Thomas F. Jaramillo. Solar RRL. 2017.
Configurational Energies of Nanoparticles Based on Metal–Metal Coordination. Luke T Roling, Frank Abild-Pedersen. The Journal of Physical Chemistry C, 121, 23002-23010. 2017.
Building upon the Koutecky-Levich Equation for Evaluation of Next-Generation Oxygen Reduction Reaction Catalysts. Shicheng Xu, Yongmin Kim, Drew Higgins, Maha Yusuf, Thomas F. Jaramillo, Fritz B. Prinz. Electrochimica Acta, 255, 99-108. 2017.