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SUNCAT Publications

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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. 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.
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.
Computational Catalyst Screening: Scaling, Bond-order and Catalysis. Frank Abild-Pedersen. Catalysis Today. 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.
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 R. 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.
Surface Energetics of Alkaline-Earth Metal Oxides: Trends in Stability and Adsorption of Small Molecules. Michal Bajdich, Jens K. Nørskov, Aleksandra Vojvodic. Physical Review B, 91, 155401. 2015.
Trade-offs in Capacity and Rechargeability in nonaqueous Li-O2 Batteries: Solution-driven Growth vs Nucleophilic Stability. Abhishek Khetan, Alan C. Luntz, Venkat Viswanathan. The Journal of Physical Chemistry Letters, 6, 1254-1259. 2015.
Transition-state Scaling Relations in Zeolite Catalysis: Influence of Framework Topology and Acid-site Reactivity. Chuan-Ming Wang, Rasmus Brogaard, Zai-Ku Xie, Felix Studt. Catalysis Science & Technology, 5, 2814-2820. 2015.
The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts. Felix Studt, Malte Behrens, Edward L. Kunkes, Nygil Thomas, Stefan Zander, Andrey Tarasov, Julia Schumann, Elias Frei, Joel B. Varley, Frank Abild-Pedersen, Jens K. Nørskov, Robert Schlögl. ChemCatChem, 7, 1105-1111. 2015.
Probing the Transition State Region in Catalytic CO Oxidation on Ru. Henrik Öström, Henrik Öberg, Hongliang Xin, Jerry LaRue, Martin Beye, Martina Dell’Angela, Jürgen Gladh, May L. Ng, Jonas A. Sellberg, Sarp Kaya, Giuseppe Mercurio, Dennis Nordlund, Markus Hantschmann, Florian Hieke, Danilo Kühn, Wolfgang F. Schlotter, Georgi L. Dakovski, Joshua J. Turner, Mike P. Minitti, Ankush Mitra, Stefan P. Moeller, Alexander Föhlisch, Martin Wolf, Wilfried Wurth, Mats Persson, Jens K. Nørskov, Frank Abild-Pedersen, Hirohito Ogasawara, Lars G. M. Pettersson, Anders Nilsson. Science, 347, 978-982. 2015.
Interface Controlled Oxidation States in Layered Cobalt Oxide Nano-Islands on Gold . Alex S. Walton, Jakob Fester, Michal Bajdich, Mohammad A. Arman, Jacek Osiecki, Jan Knudsen, Aleksandra Vojvodic, Jeppe V. Lauritsen. ACS Nano, 9, 2445-2453. 2015.
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends. Andrew J. Medford, Chuan Shi, Max J. Hoffmann, Adam C. Lausche, Sean R. Fitzgibbon, Thomas Bligaard, Jens K. Nørskov. Catalysis Letters, 145, 794-807. 2015.
Benchmarking HER and OER Electrocatalysts for Solar Water Splitting Devices. Charles C. L. McCrory, Suho Jung, Ivonne M. Ferrer, Shawn M. Chatman, Jonas C. Peters, Thomas F. Jaramillo. Journal of the American Chemical Society, 137, 4347-4357. 2015.
Transition Metal Doped Edge Sites in Vertically Aligned MoS2 Catalysts for Enhanced Hydrogen Evolution. Haotian Wang, Charlie Tsai, Desheng Kong, Karen Chan, Frank Abild-Pedersen, Jens K. Nørskov, Yi Cui. Nano Research, 8, 566-575. 2015.
Improving Oxygen Electrochemistry Through Nanoscopic Confinement. Andrew D. Doyle, Joseph H. Montoya, Aleksandra Vojvodic. ChemCatChem, 7, 738-742. 2015.
An Electrochemical Impedance Spectroscopy Investigation of the Overpotentials in Li–O2 Batteries. Jonathan Højberg, Bryan D. McCloskey, Johan Hjelm, Tejs Vegge, Keld Johansen, Poul Norby, Alan C. Luntz. ACS Applied Materials & Interfaces, 7, 4039-4047. 2015.
The Lithium Air Battery: Fundamentals. Nobuyuki Imanishi, Alan C. Luntz, Peter G. Bruce. Springer. 2014.
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting. Daniel Friebel, Mary W. Louie, Michal Bajdich, Kai E. Sanwald, Yun Cai, Anna M. Wise, Mu-Jeng Chen, Dimosthenis Sokaras, Tsu-Chien Weng, Roberto Alonso-Mori, Ryan C. Davis, John R. Bargar, Jens K. Nørskov, Anders Nilsson, Alexis T. Bell. Journal of the American Chemical Society. 2015.
Beyond Lithium Ion Batteries. Alan C. Luntz. The Journal of Physical Chemistry Letters, 6, 300-301. 2015.
On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study. Jong Suk Yoo, Tuhin S. Khan, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. Chemical Communications, 51, 2621-2624. 2015.
Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping. Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Catalysis Science & Technology, 5, 246-253. 2015.
Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting. Joseph H. Montoya, Monica Garcia-Mota, Jens K. Nørskov, Aleksandra Vojvodic. Physical Chemistry Chemical Physics, 17, 2634-2640. 2015.