SUNCAT Publications

Displaying 351 - 400 of 591
mBEEF-vdW: Robust fitting of error estimation density functionals. Keld T Lundgaard, Jess Wellendorff, Johannes Voss, Karsten W Jacobsen, Thomas Bligaard. Physical Review B, 93, 235162. 2016.
Dynamical Observation and Detailed Description of Catalysts under Strong Metal–Support Interaction. Shuyi Zhang, Philipp N Plessow, Joshua J. Willis, Sheng Dai, Mingjie Xu, George W. Graham, Matteo Cargnello, Frank Abild-Pedersen, Xiaoqing Pan. Nano Letters, 16, 4528-4534. 2016.
Framework for Scalable Adsorbate–Adsorbate Interaction Models. Max J. Hoffmann, Andrew Medford, Thomas Bligaard. The Journal of Physical Chemistry C, 120, 13087-13094. 2016.
Molybdenum Disulfide as a Protection Layer and Catalyst for Gallium Indium Phosphide Solar Water Splitting Photocathodes . Reuben J. Britto, Jesse D. Benck, James L. Young, Christopher Hahn, Todd G. Deutsch, Thomas F. Jaramillo. Journal of Physical Chemistry Letters, 7, 2044-2049. 2016.
Mesoporous platinum nickel thin films with double gyroid morphology for the oxygen reduction reaction. J. Kibsgaard, A. Jackson, T.F. Jaramillo. Nano Energy, 29, 243-248. 2016.
Trends in the Thermodynamic Stability of Ultrathin Supported Oxide Films. Philipp N. Plessow, Michal Bajdich, Joshua Greene, Aleksandra Vojvodic, Frank Abild-Pedersen. Journal of Physical Chemistry C, 120, 10351-10360. 2016.
Modeling the Interface of Platinum and α-Quartz(001): Implications for Sintering. Philipp N. Plessow, Roel S. Sánchez-Carrera, Lin Li, Michael Rieger, Simeon Sauer, Ansgar Schaefer, Frank Abild-Pedersen. Journal of Physical Chemistry C, 120, 10340-10350. 2016.
Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite. Zhi-Jian Zhao, Ambarish Kulkarni, Laia Vilella, Jens K. Nørskov, Felix Studt. ACS Catalysis, 6, 3760-3766. 2016.
Gold-supported cerium-doped NiOx catalysts for water oxidation. J.W.D. Ng, M. Garcia-Melchor, M. Bajdich, P. Chakthranont, C. Kirk, A. Vojvodic, T.F. Jaramillo. Nature Energy, 1, 16053. 2016.
Potential Dependence of Electrochemical Barriers from ab Initio Calculations. Karen Chan, Jens K Nørskov. Journal of Physical Chemistry Letters, 7, 1686-1690. 2016.
On the pH dependence of electrochemical proton transfer barriers. Jan Rossmeisl, Karen Chan, Egill Skulason, Morten Björketun, Vladimir Tripkovic. Catalysis Today, 262, 36-40. 2016.
Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories. Marek Pruski, Aaron D. Sadow, Igor I. Slowing, Christopher L. Marshall, Peter Stair, Jose Rodriguez, Alex Harris, Gabor A. Somorjai , Juergen Biener , Christopher Matranga , Congjun Wang, Joshua A. Schaidle , Daniel A. Ruddy, Gregg T. Beckham, Todd Deutsch, Shaun M. Alia , Chaitanya Narula, Steve Overbury, Todd Toops, R. Morris Bullock, Charles H. F. Peden, Yong Wang, Mark D. Allendorf, Jens Nørskov , Thomas Bligaard. ACS Catalysis, 6, 3227-3235. 2016.
High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties. Adam Jaffe, Yu Lin, Christine M. Beavers, Johannes Voss, Wendy L. Mao, Hemamala I. Karunadasa. ACS Central Science, 2, 201-209. 2016.
Analyzing the Case for Bifunctional Catalysis. M. Andersen, A. J. Medford, J. K. Nørskov, K. Reuter. Angewandte Chemie - International Edition, 55, 5210. 2016.
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid. J. S. Yoo, R. Christensen, T. Vegge, J. K. Nørskov, F. Studt. ChemSusChem, 9, 358. 2016.
Opportunities and challenges in the electrocatalysis of CO2 and CO reduction using bifunctional surfaces: A theoretical and experimental study of Au-Cd alloys. Z. P. Jovanov, H. A. Hansen, A. S. Varela, P. Malacrida, A. A. Pederson, J. K. Nørskov, I. E. L. Stephens, I. Chorkendorff. Journal of Catalysis, 343, 215. 2016.
Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening. C. Tsai, K. Lee, J. S. Yo, X. Liu, H. Aljama, L. D. Chen, C. F. Dickens, T. S. Geisler, C. J. Guido, T. M. Joseph, C. S. Kirk, A. A. Latimer, B. Loong, R. J. McCarty, J. H. Montoya, L. Power, A. R. Singh, J. J. Willis, M. M. Winterkorn, M. Yuan, Z. Zhao, J. Wilcox, J. K. Nørskov. Catalysis Letter, 146, 718. 2016.
Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived Copper. E. Bertheussen, A. Verdaguer-Casadevall, D. Ravasio, J. H. Montoya, D. B. Trimarco, C. Roy, S. Meier, J. Wendland, J. K. Nørskov, I. E. L. Stephens, I. Chorkendorff. Angewandte Chemie - International Edition, 55, 1450. 2016.
Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning. Z. W. Ulissi, A. R. Singh, C. Tsai, J. K. Nørskov. Journal of Physical Chemistry Letters, 7, 3931. 2016.
Bifunctional alloys for the electroreduction of CO2 and CO. H. A. Hansen, C. Shi, A. C. Lausche, A. A. Peterson, J. K. Nørskov. Physical Chemistry Chemical Physics, 18, 9194. 2016.
Homogeneously-Dispersed Multi-Metal Oxygen- Evolving Catalysts. B. Zhang, X. Zheng, O. Vozny, R. Comin, Michal Bajdich, Max Garcia-Melchor, J. Xu, M. Liu, F. P. García de Arquer, C. T. Dinh, F. Fan, M. Yuan, E. Yassitepe, A. Janmohamed, N. Chen, T. Regier, L. Han, H. L. Xin, L. Zheng, H. Yang, Aleksandra Vojvodic, Edward H. Sargent. Science, 352, 333-337. 2016.
Chemical and Phase Evolution of Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production. Sang Chul Lee, Jesse D. Benck, Charlie Tsai, Joonsuk Park, Ai Leen Koh, Frank Abild-Pedersen, Thomas F. Jaramillo, Robert Sinclair. ACS Catalysis, 10, 624-632. 2016.
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities. Thomas Bligaard, R. Morris Bullock, Charles T. Campbell, Jingguang G. Chen, Bruce C. Gates, Raymond J. Gorteg, Christopher W. Jones, William D. Jones, John R. Kitchin, Susannah L. Scott. ACS Catalysis, 6, 2590-2602. 2016.
Activating and Optimizing MoS2 Basal Planes for Hydrogen Evolution through the Formation of Strained Sulfur Vacancies. Hong Li, Charlie Tsai, Ai Leen Koh, Alex W. Contryman, Alex H. Fragapane, Jiheng Zhao, Hyun Soo Han, Hari C. Manoharan, Frank Abild-Pedersen, Jens K. Nørskov, Xiaolin Zheng. Nature Materials, 15, 48-53. 2016.
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production. Nuoya Yang, Andrew J. Medford, Xinyan Liu, Felix Studt, Thomas Bligaard, Stacey F. Bent, Jens K. Nørskov. Journal of the American Chemical Society, 138, 3705-3714. 2016.
Tuning Composition and Activity of Cobalt Titanium Oxide Catalysts for the Oxygen Evolution Reaction. L.C. Seitz, D. Nordlund, A. Gallo, T.F. Jaramillo. Electrochimica Acta, 193, 240-245. 2016.
Band edge engineering of oxide photoanodes for photoelectrochemical water splitting: Integration of subsurface dipoles with atomic-scale control. Y. Hikita, K. Nishio, L.C. Seitz, P. Chakthranont, T. Tachikawa, T.F. Jaramillo, H.Y. Hwang . Advanced Energy Materials, 6, 1502154. 2016.
Improving the Photoelectrochemical Performance of Hematite by Employing a High Surface Area Scaffold and Engineering Solid-Solid Interfaces. P. Chakthranont, B.A. Pinaud, L.C. Seitz, A.J. Forman, T.F. Jaramillo. Advanced Materials Interfaces, 3, 1500626. 2016.
Elucidating the electronic structure of supported gold nanoparticles and its relevance to catalysis by means of hard X-ray photoelectron spectroscopy. Benjamin N. Reinecke , Kendra P. Kuhl, Hirohito Ogasawara, Lin Li, Johannes Voss, Frank Abild-Pedersen, Anders Nilsson, Thomas F. Jaramillo. Surface Science, 650, 24-33. 2016.
Engineering cobalt phosphide (CoP) thin film catalysts for enhanced hydrogen evolution activity on silicon photocathodes. Thomas R. Hellstern, Jesse D. Benck, Jakob Kibsgaard, Christopher Hahn, Thomas F. Jaramillo. Advanced Energy Materials, 6, 1501758. 2015.
Benchmarking nanoparticulate metal oxide electrocatalysts for the alkaline water oxidation reaction. Suho Jung, Charles C. L. McCrory, Ivonne M. Ferrer, Jonas C. Peters, Thomas F. Jaramillo. Journal of Materials Chemistry A, 4, 3068-3076. 2015.
Electrooxidation of Alcohols with Electrode-Supported Transfer Hydrogenation Catalysts . Megan Buonaiuto, Antonio G. De Crisci, Thomas F. Jaramillo, Robert M. Waymouth. ACS Catalysis, 5, 7343-7349. 2015.
Mechanistic insights into nitrogen fixation by nitrogenase enzymes. Joel B. Varley, Ying Wang, Karen Chan, Felix Studt, Jens K. Nørskov. Physical Chemistry Chemical Physics, 17, 29541-29547. 2015.
Degree of rate control approach to computational catalyst screening. Christopher A. Wolcott, Andrew J. Medford, Felix Studt, Charles T. Campbell. Journal of Catalysis, 330, 197-207. 2015.
Interfacial Challenges in Solid-State Li Ion Batteries. Alan Luntz, Johannes Voss, Karsten Reuter. Journal of Physical Chemistry Letters, 6, 4599-4604. 2015.
Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid. Jong Suk Yoo, Zhi-Jian Zhao, Jens K. Nørskov, Felix Studt. ACS Catalysis, 5, 6579-6586. 2015.
Al-Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory. Leanne D. Chen, Jens K. Nørskov, Alan C. Luntz. Journal of Physical Chemistry Letters, 6, 175-179. 2015.
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals. Jess Wellendorff, Trent L. Silbaugh, Delfina Garcia-Pintos, Jens K. Nørskov, Thomas Bligaard, Felix Studt, Charles T. Campbell. Surface Science, 640, 36-44. 2015.
Optical laser-induced CO desorption from Ru(0001) monitored with a free-electron X-ray laser: DFT prediction and X-ray confirmation of a precursor state. Henrik Öberg, Jürgen Gladh, Martina Dell'Angela, Toyli Anniyev, Martin Beye, Ryan Coffee, Alexander Föhlisch, Tetsuo Katayama, Sarp Kaya, Jerry LaRue, Andreas Møgelhøj, Dennis Nordlund, Hirohito Ogasawara, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Henrik Östrom, Anders Nilsson, Jens K. Nørskov, Lars G.M. Pettersson. Surface Science, 640, 80-88. 2015.
Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts. Han-Jung Li, Adam C. Lausche, Andrew A. Peterson, Heine A. Hansen, Felix Studt, Thomas Bligaard. Surface Science, 641, 105-111. 2015.
Enhancement Effect of Noble Metals on Manganese Oxide for the Oxygen Evolution Reaction. Linsey C. Seitz, Thomas J. P. Hersbach, Dennis Nordlund, Thomas F. Jaramillo. Journal of Physical Chemistry Letters, 6, 4178-4183
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels. Thomas S. Jauho, Thomas Olsen, Thomas Bligaard, Kristian S. Thygesen. Physical Review B, 92, 115140. 2015.
Polymer Electrolyte Membrane Electrolyzers Utilizing Non-precious Mo-based Hydrogen Evolution Catalysts . Jia Wei Desmond Ng, Thomas Hellstern, Jakob Kibsgaard, Allison C. Hinckley, Jesse D. Benck, Thomas F. Jaramillo. ChemSusChem, 8, 3512-3519. 2015.
Synthesis of thin film AuPd alloys and their investigation for electrocatalytic CO2 reduction . Christopher Hahn, David N. Abram, Heine A. Hansen, Toru Hatsukade, Ariel Jackson, Natalie C. Johnson, Thomas R. Hellstern, Kendra P. Kuhl, Etosha R. Cave, Jeremy T. Feaster, Thomas F. Jaramillo. Journal of Materials Chemistry, 3, 20185-20194. 2015.
Surface Tension Effects on the Reactivity of Metal Nanoparticles. Lin Li, Frank Abild-Pedersen, Jeff Greeley, Jens K. Nørskov. The Journal of Physical Chemistry Letters, 6, 3797-3801. 2015.
Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends. Jakob Kibsgaard, Charlie Tsai, Karen Chan, Jesse D. Benck, Jens K. Nørskov, Frank Abild-Pedersen, Thomas F. Jaramillo. Energy & Environmental Science, 8, 3022-3029. 2015.
Mapping Photoelectrochemical Current Distribution at Nanoscale Dimensions on Morphologically Controlled BiVO4 . Pongkarn Chakthranont, Linsey C. Seitz, Thomas F. Jaramillo. Journal of Physical Chemistry Letters, 6, 3702-3707. 2015.
Predicting Promoter-Induced Bond Activation on Solid Catalysts Using Elementary Bond Orders. Charlie Tsai, Allegra A. Latimer, Jong Suk Yoo, Felix Studt, Frank Abild-Pedersen. The Journal of Physical Chemistry Letters, 6, 3670-3674. 2015.
Theoretical Insights into the Hydrogen Evolution Activity of Layered Transition Metal Dichalcogenides. Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Surface Science, 640, 133-140. 2015.
CoTiOx Catalysts for the Oxygen Evolution Reaction . Linsey C. Seitz, Blaise A. Pinaud, Yelena Gorlin, Alessandro Gallo, Thomas F. Jaramillo. Journal of the Electrochemical Society, 162, H841-H846. 2015.