SUNCAT Publications

Displaying 51 - 100 of 266
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.
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.
Analyzing the Case for Bifunctional Catalysis. M. Andersen, A. J. Medford, J. K. Nørskov, K. Reuter. Angewandte Chemie - International Edition, 55, 5210. 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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Theoretical Limits to the Anode Potential in Aqueous Mg-Air Batteries. Leanne D. Chen, Jens K. Nørskov, Alan C. Luntz. Journal of Physical Chemistry C, 119, 19660-19667. 2015.
Theoretical Study of EMIM+ Adsorption on Silver Electrode Surfaces. Makoto Urushihara, Karen Chan, Chuan Shi, Jens K. Nørskov. Journal of Physical Chemistry C, 119, 20023-20029. 2015.
Hydrogenation of CO2 to methanol and CO on Cu/ZnO/Al2O3: Is there a common intermediate or not?. Edward L. Kunkes, Felix Studt, Frank Abild-Pedersen, Robert Schlögl, Malte Behrens. Journal of Catalysis, 328, 43-48. 2015.
Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides. Elton J. G. Santos, Jens K. Nørskov, Aleksandra Vojvodic. The Journal of Physical Chemistry C, 119, 17662-17666. 2015.
Engineering high-performance Pd core–MgO porous shell nanocatalysts via heterogeneous gas-phase synthesis. Vidya D. Singh, Cathal Cassidy, Frank Abild-Pedersen, Jeong-Hwan Kim, Kengo Aranishi, Sushant Kumar, Chhagan Lal, Christian Gspan, Werner Groggerc, Mukhles Sowwan. Nanoscale, 7, 13387-13392. 2015.
Electrochemical Barriers Made Simple. Karen Chan, Jens K. Nørskov. Journal of Physical Chemistry Letters, 6, 2663-2668. 2015.
Enhancing Catalytic CO oxidation over Co3O4 Nanowires by Substituting Co2+ with Cu2+. Minjie Zhou, Lili Cai, Michal Bajdich, Max García-Melchor, Hong Li, Jiajun He, Jennifer Wilcox, Weidong Wu, Aleksandra Vojvodic, Xiaolin Zheng. ACS Catalysis, 5, 4485-4491. 2015.
Low Barrier Carbon Induced CO Dissociation on Stepped Cu. May L. Ng, Frank Abild-Pedersen, Sarp Kaya, Felix Mbuga, Hirohito Ogasawara, Anders Nilsson. Physical Review Letters, 114, 246101. 2015.
The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations. Joseph H. Montoya, Charlie Tsai, Aleksandra Vojvodic, Jens K. Nørskov. ChemSusChem, 8, 2180-2186. 2015.
From the Sabatier Principle to a Predictive Theory of Transition Metal Heterogeneous Catalysis. Andrew J. Medford, Aleksandra Vojvodic, Johannes Voss, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Anders Nilsson, Jens K. Nørskov. Journal of Cataysis, 328, 36-42. 2015.
Toward Controlled Growth of Helicity-Specific Carbon Nanotubes. Elton J. G. Santos, Jens K. Nørskov, Avetik R. Harutyunyan, Frank Abild-Pedersen. The Journal of Physical Chemistry Letters, 6, 2232-2237. 2015.
Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2. Mohammadreza Karamad, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ACS Catalysis, 5, 4075-4081. 2015.
Ultrahigh Surface Area Three-Dimensional Porous Graphitic Carbon from Conjugated Polymeric Molecular Framework. John W. F. To, Zheng Chen, Hongbin Yao, Jiajun He, Kwanpyo Kim, Ho-Hsiu Chou, Lijia Pan, Jennifer Wilcox, Yi Cui, Zhenan Bao. ACS Central Science, 1, 68-76. 2015.
New Design Paradigm for Heterogeneous Catalysts. Aleksandra Vojvodic, Jens K. Nørskov. National Science Review, 2, 140-149. 2015.
Ketene as a Reaction Intermediate in the Carbonylation of Dimethyl Ether to Methyl Acetate over Mordenite. Dominik B. Rasmussen, Jakob M. Christensen, Burcin Temel, Felix Studt, Poul Georg Moses, Jan Rossmeisl, Anders Riisager, Anker D. Jensen. Angewandte Chemie International Edition, 54, 7261-7264. 2015.
Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction. Joseph H. Montoya, Chuan Shi, Karen Chan, Jens K. Nørskov. Journal of Physical Chemistry Letters, 6, 2032-2037. 2015.
Examining the Linearity of Transition State Scaling Relations. Philipp N. Plessow, Frank Abild-Pedersen. The Journal of Physical Chemistry C, 119, 10448-10453. 2015.
A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction. Ralph Koitz, Jens K. Nørskov, Felix Studt. Physical Chemistry Chemical Physics, 17, 12722-12727. 2015.
Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics Probed by Ultrafast X-ray Spectroscopy and Ab Initio Simulations. Hongliang Xin, Jerry LaRue, Henrik Öberg, Martin Beye, Martina Dell’Angela, Joshua  J. Turner, Jurgen Gladh, May  L. Ng, Jonas  A. Sellberg, Sarp Kaya, Giuseppe Mercurio, Florian Hieke, Dennis Nordlund, Wolfgang  F. Schlotter, Georgi  L. Dakovski, Mike  P. Minitti, Alexander Föhlisch, Martin Wolf, Wilfried Wurth, Hirohito Ogasawara, Jens  K. Nørskov, Henrik Öström, Lars  G. M. Pettersson, Anders Nilsson, Frank Abild-Pedersen. Physical Review Letters, 114, 156101. 2015.
Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach. Mohnish Pandey, Aleksandra Vojvodic, Kristian S. Thygesen, Karsten W. Jacobsen. The Journal of Physical Chemistry Letters, 6, 1577-1585. 2015.
Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation. V. Viswanathan, H. A. Hansen, J. K. Nørskov. Journal of Physical Chemistry Letters, 6, 4224. 2015.
The Impact Of Haldor Topsoe On Catalysis. J. K. Nørskov, H. Niemantsverdriet. Journal of Catalysis, 328, 1. 2015.