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Publications for funding source: SUNCAT
Displaying 1 - 226 of 226
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. 2017
Defective Carbon-based Materials for the Electrochemical Synthesis of Hydrogen Peroxide. Shucheng Chen, Zhihua Chen, Samira Siahrostami, Taeho Roy Kim, Dennis Nordlund, Dimosthenis Sokaras, Stanisław Henrik Nowak, John W. F. To, Drew Christopher Higgins, Robert Sinclair,, Jens K. Norskov, Thomas F. Jaramillo, Zhenan Bao. ACS Sustainable Chemistry and Engineering. 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. 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
Core–Shell Au@Metal-Oxide Nanoparticle Electrocatalysts for Enhanced Oxygen Evolution. Alaina L. Strickler, Maria Escudero-Escribano, Thomas F. Jaramillo. Nano Letters. 2017
Understanding Activity Trends in Electrochemical Water Oxidation to form Hydrogen Peroxide. Xinjian Shi, Samira Siahrostami, Guo-Ling Li, Yirui Zhang, Pongkarn Chakthranont, Felix Studt, Thomas F. Jaramillo, Xiaolin Zheng, Jens K. Nørskov. Nature Communications. 2017
Investigating Catalyst–Support Interactions To Improve the Hydrogen Evolution Reaction Activity of Thiomolybdate [Mo3S13]2– Nanoclusters. Thomas R. Hellstern, Jakob Kibsgaard, Charlie Tsai, David W. Palm, Laurie A. King, Frank Abild-Pedersen, Thomas F. Jaramillo. ACS Catalysis. 2017
A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO2. Colin F. Dickens, Jens K. Nørskov. Journal of Physical Chemistry C. 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. 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. 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. 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. 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. 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. 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. 2017
To address surface reaction network complexity using scaling relations machine learning and DFT calculations.
Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides. Andrew D. Doyle, Michal Bajdich, Aleksandra Vojvodic. Catalysis Letters. 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. 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. 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. 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. 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. 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. 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. 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. 2017
Active and Stable Ir@Pt Core–Shell Catalysts for Electrochemical Oxygen Reduction. Alaina L. Strickler, Ariel Jackson, Thomas F. Jaramillo. ACS Energy Letters. 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. 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. 2017
Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction. Liang Yu, Frank Abild-Pedersen. ACS Catalysis. 2017
Active and Stable Ir@Pt Core–Shell Catalysts for Electrochemical Oxygen Reduction . A.L. Strickler , A. Jackson, T.F. Jaramillo. ACS Energy Letters. 2016
Materials for solar fuels and chemicals. Joseph H. Montoya, Linsey C. Seitz, Pongkarn Chakthranont, Aleksandra Vojvodic, Thomas F. Jaramillo, Jens K. Nørskov. Nature Materials. 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. 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. 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. 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. 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. 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. 2016
Methanol Partial Oxidation on Ag(111) from First Principles. Hassan Aljama, Jong Suk Yoo, Jens K Nørskov, Frank Abild-Pedersen, Felix Studt. ChemCatChem. 2016
Sintering of Pt Nanoparticles via Volatile PtO2: Simulation and Comparison with Experiments. Philipp N. Plessow, Frank Abild-Pedersen. ACS Catalysis. 2016
Electric Field Effects in Electrochemical CO2 Reduction. Leanne D. Chen, Makoto Urushihara, Karen Chan, Jens K. Nørskov. ACS Catalysis. 2016
Comparative Analysis of Cobalt Oxide Nanoisland Stability and Edge Structures on Three Related Noble Metal Surfaces: Au(111), Pt(111) and Ag(111). Jakob Fester, Michal Bajdich, Alex S. Walton, Z. Sun, Philipp N. Plessow, Aleksandra Vojvodic, Jeppe V. Lauritsen. Topics in Catalysis. 2016
A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction. L.C. Seitz , C.F. Dickens, K. Nishio, Y. Hikita, J. Montoya, A. Doyle, C. Kirk, A. Vojvodic, H.Y. Hwang, J.K. Nørskov, T.F. Jaramillo. Science. 2016
Computational Catalyst Screening: Scaling, Bond-order and Catalysis. Frank Abild-Pedersen. Catalysis Today. 2016
Chemical Bond Activation Observed with an X-ray Laser. Martin Beye, Henrik Öberg, Hongliang Xin, Georgi L. Dakovski, Martina Dell'Angela, Alexander Föhlisch, Jörgen Gladh, Markus Hantschmann, Florian Hieke, Sarp Kaya, Danilo Kühn, Jerry LaRue, Giuseppe Mercurio, Michael P. Minitti, Ankush Mitra, Stefan P. Möller, May Ling Ng, Anders Nilsson, Dennis Nordlund, Jens K. Nørskov, Henrik Öström, Hirohito Ogasawara, Mats Persson, William F. Schlotter, Jonas A. Sellberg, Martin Wolf, Frank Abild-Pedersen, Lars G. M. Pettersson, Wilfried Wurth. Journal of Physical Chemistry Letters. 2016
Two-Dimensional Materials as Catalysts for Energy Conversion. Samira Siahrostami, Charlie Tsai, Mohammadreza Karamad, Ralph Koitz, Max García-Melchor, Michal Bajdich, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. Catalysis Letters. 2016
Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution . Z.W. Seh, K.D. Fredrickson, B. Anasori, J. Kibsgaard, A.L. Strickler, M.R. Lukatskaya, Y. Gogotsi, T.F. Jaramillo, A. Vojvodic . ACS Energy Letters. 2016
Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh (111) and Rh (211) surfaces: Insights from density functional theory. Delfina Garcia-Pintos, Johannes Voss, Anker D Jensen, Felix Studt. Journal of Physical Chemistry C. 2016
mBEEF-vdW: Robust fitting of error estimation density functionals. Keld T Lundgaard, Jess Wellendorff, Johannes Voss, Karsten W Jacobsen, Thomas Bligaard. Physical Review B. 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. 2016
Framework for Scalable Adsorbate–Adsorbate Interaction Models. Max J. Hoffmann, Andrew Medford, Thomas Bligaard. The Journal of Physical Chemistry C. 2016
Mesoporous platinum nickel thin films with double gyroid morphology for the oxygen reduction reaction. J. Kibsgaard, A. Jackson, T.F. Jaramillo. Nano Energy. 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. 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. 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. 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. 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. 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. 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. 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. 2016
Analyzing the Case for Bifunctional Catalysis. M. Andersen, A. J. Medford, J. K. Nørskov, K. Reuter. Angewandte Chemie - International Edition. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 2015
Degree of rate control approach to computational catalyst screening. Christopher A. Wolcott, Andrew J. Medford, Felix Studt, Charles T. Campbell. Journal of Catalysis. 2015
Interfacial Challenges in Solid-State Li Ion Batteries. Alan Luntz, Johannes Voss, Karsten Reuter. Journal of Physical Chemistry Letters. 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. 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. 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. 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. 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. 2015
Enhancement Effect of Noble Metals on Manganese Oxide for the Oxygen Evolution Reaction.
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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 2015
Platinum and hybrid polyaniline platinum surfaces for the electrocatalytic reduction of CO2. David N. Abram, Kendra P. Kuhl, Etosha R. Cave, Thomas F. Jaramillo. MRS Communications. 2015
New Design Paradigm for Heterogeneous Catalysts. Aleksandra Vojvodic, Jens K. Nørskov. National Science Review. 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. 2015
Examining the Linearity of Transition State Scaling Relations. Philipp N. Plessow, Frank Abild-Pedersen. The Journal of Physical Chemistry C. 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. 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. 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. 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. 2015
Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation. V. Viswanathan, H. A. Hansen, J. K. Nørskov. Journal of Physical Chemistry Letters. 2015
The Impact Of Haldor Topsoe On Catalysis. J. K. Nørskov, H. Niemantsverdriet. Journal of Catalysis. 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. 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. 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. 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. 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. 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. 2015
Improving Oxygen Electrochemistry Through Nanoscopic Confinement. Andrew D. Doyle, Joseph H. Montoya, Aleksandra Vojvodic. ChemCatChem. 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. 2015
Beyond Lithium Ion Batteries. Alan C. Luntz. The Journal of Physical Chemistry Letters. 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. 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. 2015
Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides. Samira Siahrostami, Aleksandra Vojvodic. The Journal of Physical Chemistry C. 2015
Mass-selected Nanoparticles of PtxY as Model Catalysts for Oxygen Electroreduction. Patricia Hernandez-Fernandez, Federico Masini, David N. McCarthy, Christian E. Strebel, Daniel Friebel, Davide Deiana, Paolo Malacrida, Anders Nierhoff, Anders Bodin, Anna M. Wise, Jane H. Nielsen, Thomas W. Hansen, Anders Nilsson, Ifan E. L. Stephens, Ib Chorkendorff. Nature Chemistry. 2014
Molybdenum Phosphosulfide: An Active, Acid-Stable Earth-Abundant Catalyst for the Hydrogen Evolution Reaction. Jakob Kibsgaard, Thomas F. Jaramillo. Angewandte Chemie International Edition. 2014
Methanol-Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling. Rasmus Brogaard, Chuanming Wang, Felix Studt. ACS Catalysis. 2014
Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces. Adam C. Lausche, Hanne Falsig, Anker D. Jensen, Felix Studt. Catalysis Letters. 2014
Energetics of the Water-Gas-Shift Reaction on the Active Sites of the Industrially Used Cu/ZnO/Al2O3 Catalyst. Felix Studt, Malte Behrens, Frank Abild-Pedersen. Catalysis Letters. 2014
Operando Characterization of an Amorphous Molybdenum Sulfide Nanoparticle Catalyst during the Hydrogen Evolution Reaction. Hernan Sanchez Casalongue, Jesse D. Benck, Charlie Tsai, Rasmus Karlsson, Sarp Kaya, May Ling Ng, Lars Pettersson, Frank Abild-Pedersen, Jens K. Nørskov, Hirohito Ogasawara, Thomas F. Jaramillo, Anders Nilsson. The Journal of Physical Chemistry C. 2014
Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption. Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Journal of Physical Chemistry Letters. 2014
Insights into carbon nanotube nucleation: Cap formation governed by catalyst interfacial step flow. Rahul Rao, Renu Sharma, Frank Abild-Pedersen, Jens K. Nørskov, Avetik R. Harutyunyan. Scientific Reports. 2014
Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte. Maureen H. Tang, Christopher Hahn, Aidan J. Klobuchar, Jia Wei Desmond Ng, Jess Wellendorff, Thomas Bligaard, Thomas F. Jaramillo. Physical Chemistry Chemical Physics. 2014
Inherent Enhancement of Electronic Emission from Hexaboride Heterostructure. Johannes Voss, Aleksandra Vojvodic, Sharon H. Chou, Roger T. Howe, Frank Abild-Pedersen. Physical Review Applied. 2014
Assessing the reliability of calculated catalytic ammonia synthesis rates. Andrew J. Medford, Jess Wellendorff, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Karsten W. Jacobsen, Thomas Bligaard, Jens K. Nørskov. Science. 2014
Departures from the Adsorption Energy Scaling Relations for Metal Carbide Catalysts. Ronald Michalsky, Yin-Jia Zhang, Andrew J. Medford, Andrew A. Peterson. The Journal of Physical Chemistry C. 2014
Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models. Poul Georg Moses, Lars C. Grabow, Eva M. Fernandez, Berit Hinnemann, Henrik Topsøe, Kim G. Knudsen, Jens K. Nørskov. Catalysis Letters. 2014
Methanol-to-hydrocarbons conversion: The alkene methylation pathway. Rasmus Y. Brogaarda, Reynald Henry, Yves Schuurman, Andrew J. Medford, Poul Georg Moses, Pablo Beato, Stian Svelle, Jens K. Nørskov, Unni Olsbye. Journal of Catalysis. 2014
DFT Study of Atomically-Modified Alkali-Earth Metal Oxide Films on Tungsten. Sharon H. Chou, Johannes Voss, Aleksandra Vojvodic, Roger T. Howe, Frank Abild-Pedersen. The Journal of Physical Chemistry C. 2014
Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study. Charlie Tsai, Karen Chan, Frank Abild-Pedersen, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2014
High Pressure CO Hydrogenation Over Bimetallic Pt-Co Catalysts. Jakob M. Christensen, Andrew J. Medford, Felix Studt, Anker D. Jensen. Catalysis Letters. 2014
Exploring the limits: A low-pressure, low-temperature Haber-Bosch process. Aleksandra Vojvodic, Andrew James Medford, Felix Studt, Frank Abild-Pedersen, Tuhin Suvra Khan, Thomas Bligaard, Jens K. Nørskov. Chemical Physics Letters. 2014
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes. Chuan-Ming Wang, Rasmus Y. Brogaard, Bert M. Weckhuysen, Jens K. Nørskov, Felix Studt. The Journal of Physical Chemistry Letters. 2014
mBEEF: An accurate semi-local Bayesian error estimation density functional. Jess Wellendorff, Keld T. Lundgaard, Karsten W. Jacobsen, Thomas Bligaard. The Journal of Chemical Physics. 2014
Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition. Jong Suk Yoo, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. ACS Catalysis. 2014
Chemical and Electrochemical Differences in Nonaqueous Li-O2 and Na-O2 Batteries. Bryan D. McCloskey, Jeannette M. Garcia, Alan C. Luntz. The Journal of Physical Chemistry Letters. 2014
Hydrogen adsorption on bimetallic PdAu(111) surface alloys: Minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement. N. Takehiro, P. Liu, A. Bergreiter, J. K. Nørskov, R. J. Behm. Physical Chemistry Chemical Physics. 2014
Unifying Kinetic and Thermodynamic Analysis of 2e- and 4e- Reduction of Oxygen on Metal Surfaces. Heine A. Hansen, Venkat Viswanathan, Jens K. Nørskov. The Journal of Physical Chemistry C. 2014
Effects of d-band shape on the surface reactivity of transition-metal alloys. Hongliang Xin, Aleksandra Vojvodic, Johannes Voss, Jens K. Nørskov, Frank Abild-Pedersen. Physical Review B. 2014
Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions. Charlie Tsai , Frank Abild-Pedersen, Jens K. Nørskov. Nano letters. 2014
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol. Felix Studt, Irek Sharafutdinov, Frank Abild-Pedersen, Christian F. Elkjær, Jens S. Hummelshøj, Søren Dahl, Ib Chorkendorff, Jens K. Nørskov. Nature Chemistry. 2014
Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001). Andrew J. Medford, Jens Sehested, Jan Rossmeisl, Ib Chorkendorff, Felix Studt, Jens K. Nørskov, Poul Georg Moses. Journal of Catalysis. 2014
Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis. Venkat Viswanathan, Heine A. Hansen. Topics in Catalysis. 2014
Electronic Structure Effects in Transition Metal Surface Chemistry. Aleksandra Vojvodic, Jens K. Nørskov, Frank Abild-Pedersen. Topics in Catalysis. 2014
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. Hanne Falsig, Juan Shen, Tuhin Suvra Khan, Wei Guo, Glenn Jones, Søren Dahl, Thomas Bligaard. Topics in Catalysis. 2014
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. Steen Lysgaard, David D. Landis, Thomas Bligaard, Tejs Vegge. Topics in Catalysis. 2014
Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction. Ariel Jackson, Venkat Viswanathan, Arnold J. Forman, Ask H. Larsen, Jens K. Nørskov, Thomas F. Jaramillo. ChemElectroChem. 2014
Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode. Hernan Sanchez Casalongue, Sarp Kaya, Venkat Viswanathan, Daniel J. Miller, Daniel Friebel, Heine A. Hansen, Jens K. Nørskov, Anders Nilsson, Hirohito Ogasawara. Nature Communications. 2013
In silico search for novel methane steam reforming catalysts. Yue Xu, Adam C Lausche, Shengguang Wang, Tuhin S Khan, Frank Abild-Pedersen, Felix Studt, Jens K Nørskov, Thomas Bligaard. New Journal of Physics. 2013
Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method. Jun Yan, Lin Li, Christopher O’Grady. Computer Physics Communications. 2013
Lithium and oxygen vacancies and their role in Li2O2 charge transport in Li-O2 batteries. Joel B. Varley, Venkat Viswanathan, Jens K. Nørskov, Alan C. Luntz. Energy & Environmental Science. 2013
On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. Adam C. Lausche, Andrew J. Medford, Tuhin S. Khan, Yue Xu, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt . Journal of Catalysis. 2013
Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols. Andrew J. Medford, Adam C. Lausche, Frank Abild-Pedersen, Burcin Temel, Niels C. Schjødt, Jens K. Nørskov, Felix Studt. Topics in Catalysis. 2014
Tunneling and Polaron Charge Transport through Li2O2 in Li-O2 Batteries. Alan C. Luntz, Venkat Viswanathan, Johannes Voss, Joel B. Varley, Jens K. Nørskov, Rouven Scheffler, Angela Speidel. The Journal of Physical Chemistry Letters. 2013
Stability of Pt-Modified Cu(111) in the Presence of Oxygen and Its Implication on the Overall Electronic Structure. Henrik Öberg, Toyli Anniyev, Aleksandra Vojvodic, Sarp Kaya, Hirohito Ogasawara, Daniel Friebel, Daniel J. Miller, Dennis Nordlund, Uwe Bergmann, Mathias P. Ljungberg, Frank Abild-Pedersen, Anders Nilsson, Lars G. M. Pettersson. The Journal of Physical Chemistry C. 2013
Interlayer Carbon Bond Formation Induced by Hydrogen Adsorption in Few-Layer Supported Graphene. Srivats Rajasekaran, Frank Abild-Pedersen, Hirohito Ogasawara, Anders Nilsson, Sarp Kaya. Physical Review Letters. 2013
Analysis of sulfur-induced selectivity changes for anhydrous methanol dehydrogenation on Ni(100) surfaces. Adam C. Lausche, Frank Abild-Pedersen, Robert J. Madix, Jens K. Nørskov, Felix Studt. Surface Science. 2013
Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001). Martin Beye, Toyli Anniyev, Ryan Coffee, Martina Dell’Angela, Alexander Föhlisch, Jürgen Gladh, Tetsuo Katayama, Sarp Kaya, Oleksiy Krupin, Andreas Møgelhøj, Anders Nilsson, Dennis Nordlund, Jens K. Nørskov, Henrik Öberg, Hirohito Ogasawara, Lars G. M. Pettersson, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Henrik Öström. Physical Review Letters. 2013
Thermionic current densities from first principles. Johannes Voss, Aleksandra Vojvodic, Sharon H. Chou, Roger T. Howe, Igor Bargatin, Frank Abild-Pedersen. The Journal of Chemical Physics. 2013
Guest-host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes. Rasmus Brogaard, Bert M. Weckhuysen, Jens K. Nørskov. Journal of Catalysis. 2013
Calculated formation and reaction energies of 3 d transition metal oxides using a hierachy of exchange-correlation functional. J. Yan, J. K. Nørskov. Physical Review B. 2013
Haldor Topsøe (1913-2013). J. K. Nørskov, B. S. Clausen. Angewandte Chemie - International Edition. 2013
DFT based study of transition metal nano-clusters for electrochemical NH 3 production. Jakob G. Howalt, Thomas Bligaard, Jan Rossmeisl, Tejs Vegge. Physical Chemistry Chemical Physics. 2013
Real-Time Observation of Surface Bond Breaking with an X-ray Laser. Martina Dell'Angela, Toyli Anniyev, Martin Beye, Ryan Coffee, Alexander Föhlisch, Jürgen Gladh, Tetsuo Katayam, Sarp Kaya, Oleksiy Krupin, Jerry LaRue, Andreas Møgelhøj, Dennis Nordlund, Jens K. Nørskov, Henrik Öberg, Hirohito Ogasawara, Henrik Öström, Lars G. M. Pettersson, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Anders Nilsson. Science. 2013
Comment on "Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications". Frank Abild-Pedersen, Anders Nilsson, Jens K. Nørskov. The Journal of Physical Chemistry C. 2013
Formation energies of group I and II metal oxides using random phase approximation. Jun Yan, Jens S. Hummelshøj, Jens K. Nørskov. Physical Review B. 2013
Li-O2 Kinetic Overpotentials: Tafel Plots from Experiment and First-Principles Theory. Venkat Viswanathan, Jens K. Nørskov, Angela Speidel, Rouven Scheffler, Sanketh Gowda, Alan C. Luntz. The Journal of Physical Chemistry Letters. 2013
Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry. Jens S. Hummelshøj, Alan C. Luntz, Jens K. Nørskov. The Journal of Chemical Physics. 2013
Highly Compressed Two-Dimensional Form of Water at Ambient Conditions. Sarp Kaya, Daniel Schlesinger, Susumu Yamamoto, John T. Newberg, Hendrik Bluhm, Hirohito Ogasawara, Tom Kendelewicz, Gordon E. Brown Jr., Lars G. M. Pettersson, Anders Nilsson. Scientific Reports. 2013
The Catalyst Genome. Jens K. Nørskov, Thomas Bligaard. Angewandte Chemie International Edition. 2013
Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO 2(110). Mónica García-Mota, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K. Nørskov. The Journal of Physical Chemistry C. 2013
The Oxygen Reduction Reaction on Nitrogen-Doped Graphene. Felix Studt. Catalysis Letters. 2013
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional. Felix Studt, Frank Abild-Pedersen, Joel B. Varley, Jens K. Nørskov. Catalysis Letters. 2013
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters. Lin Li, Ask H. Larsen, Nichols A. Romero, Vitali A. Morozov, Christian Glinsvad, Frank Abild-Pedersen, Jeff Greeley, Karsten W. Jacobsen, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2012
The Computational Materials Repository. David D. Landis, Jens S. Hummelshøj, Svetlozar Nestorov, Jeff Greeley, Marcin Dułak, Thomas Bligaard, Jens K. Nørskov, Karsten W. Jacobsen. Computing in Science & Engineering. 2012
Finite-Size Effects in O and CO Adsorption for the Late Transition Metals. Andrew A. Peterson, Lars C. Grabow, Thomas P. Brennan, Bonggeun Shong, Chinchun Ooi, Di M. Wu, Christina W. Li, Amit Kushwaha, Andrew J. Medford, Felix Mbuga, Lin Li, Jens K. Nørskov. Topics in Catalysis. 2012
Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study. Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B. 2012
Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111). Eric M. Karp, Charles T. Campbell, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. The Journal of Physical Chemistry C. 2012
An orbital-overlap model for minimal work functions of cesiated metal surfaces. Sharon H Chou, Johannes Voss, Igor Bargatin, Aleksandra Vojvodic, Roger T Howe, Frank Abild-Pedersen. Journal of Physics: Condensed Matter. 2012
Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces. Anja Toftelund, Isabela C. Man, Heine A. Hansen, Frank Abild-Pedersen, Thomas Bligaard, Jan Rossmeisl, Felix Studt. ChemCatChem. 2012
Unifying the 2e- and 4e- Reduction of Oxygen on Metal Surfaces. Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2012
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22. Rasmus Brogaard, Poul Georg Moses, Jens K. Nørskov. Catalysis Letters. 2012
The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT. Dominik Bjørn Rasmussen, Ton V.W. Janssens, Burcin Temel, Thomas Bligaard, Berit Hinnemann, Stig Helveg, Jens Sehested. Journal of Catalysis. 2012
CO hydrogenation to methanol on Cu-Ni catalysts: Theory and experiment. Felix Studt, Frank Abild-Pedersen, Qiongxiao Wu, Anker D. Jensen, Burcin Temel, Jan-Dierk Grunwaldt, Jens K. Nørskov. Journal of Catalysis. 2012
Reversible graphene-metal contact through hydrogenation. Srivats Rajasekaran, Sarp Kaya, Frank Abild-Pedersen, Toyli Anniyev, Fan Yang, Dario Stacchiola, Hirohito Ogasawara, Anders Nilsson. Physical Review B. 2012
Evidence of Scrambling over Ruthenium-based Catalysts in Supercritical-water Gasification. Andrew A. Peterson, Marian Dreher, Jörg Wambach, Maarten Nachtegaal, Døren Dahl, Jens K. Nørskov, Frédéric Vogel. ChemCatChem. 2012
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces. Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ACS Catalysis. 2012
Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde. Adam C. Lausche, Jens S. Hummelshøj, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov. Journal of Catalysis. 2012
Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies. Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B. 2012
Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study. Daniel Friebel, Venkat Viswanathan, Daniel J. Miller, Toyli Anniyev, Hirohito Ogasawara, Ask H. Larsen, Christopher P. O’Grady,, Jens K. Nørskov, Anders Nilsson. Journal of the American Chemical Society. 2012
Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation. Andrew J. Medford, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. Journal of Catalysis. 2012
Construction of New Electronic Density Functionals with Error Estimation Through Fitting. Vivian Petzold, Thomas Bligaard, Karsten W. Jacobsen. Topics in Catalysis. 2012
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard, Karsten W. Jacobsen. Physical Review B. 2012
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts. Malte Behrens, Felix Studt, Igor Kasatkin, Stefanie Kühl, Michael Hävecker, Frank Abild-Pedersen, Stefan Zander, Frank Girgsdies, Patrick Kurr, Benjamin-Louis Kniep, Michael Tovar, Richard W. Fischer, Jens K. Nørskov, Robert Schlögl. Science. 2012
Twin Problems of Interfacial Carbonate Formation in Nonaqueous Li–O2 Batteries. Bryan D. McCloskey, Angela Speidel, Rouven Scheffler, Daniel C. Miller, Venkat Viswanathan, Jens S. Hummelshøj, Jens K. Nørskov, Alan C. Luntz. The Journal of Physical Chemistry Letters. 2012
Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters. Yidong Hou, Billie L. Abrams, Peter C. K. Vesborg, Mårten E. Björketun, Konrad Herbst, Lone Bech, Brian Seger, Thomas Pedersen, Ole Hansen , Jan Rossmeisl, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Journal of Photonics for Energy. 2012
Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111). Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Thomas Francisco Jaramillo, Heinz Pitsch, Jens K. Nørskov. The Journal of Physical Chemistry C. 2012
Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes. Vladimir Tripković, Frank Abild-Pedersen, Felix Studt, Isotta Cerri, Tetsuo Nagami, Thomas Bligaard, Jan Rossmeisl. ChemCatChem. 2012
A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. Egill Skúlason, Thomas Bligaard, Sigrídur Gudmundsdóttir, Felix Studt, Jan Rossmeisl, Frank Abild-Pedersen, Tejs Vegge, Hannes Jónssonac, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2012
Solar hydrogen production with semiconductor metal oxides : new directions in experiment and theory. Álvaro Valdés, Jeremie Brillet, Michael Grätzel, Hildur Gudmundsdóttir, Heine A. Hansen, Hannes Jónsson, Peter Klüpfel, Geert-Jan Kroes, Florian Le Formal, Isabela C. Man, Rafael S. Martins, Jens K. Nørskov, Jan Rossmeisl, Kevin Sivula, Aleksandra Vojvodic, Michael Zäch. Physical Chemistry Chemical Physics. 2012
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis. Jens S. Hummelshøj, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Jens K. Nørskov. Angewandte Chemie. 2011
Optimizing Perovskites for the Water-Splitting Reaction. Aleksandra Vojvodic, Jens K. Nørskov. Science. 2011
Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries. Venkat Viswanathan, Kristian S. Thygesen, Jens S. Hummelshøj, Jens K. Nørskov, Girish Girishkumar, Bryan D. McCloskey, Alan C. Luntz. The Journal of Chemical Physics. 2011
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces. Glenn Jones, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov, Thomas Bligaard. Chemical Engineering Science. 2011
Electronic shell structure and chemisorption on gold nanoparticles. Ask H. Larsen, Jesper Kleis, Kristian S. Thygesen, Jens K. Nørskov, Karsten W. Jacobsen. Physical Review B. 2011
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition‐Metal Substitution. Mónica García-Mota, Aleksandra Vojvodic, Horia Metiu, Isabela C. Man, Hai-Yan Su, Jan Rossmeisl, Jens K. Nørskov. ChemCatChem. 2011
Universal transition state scaling relations for (de)hydrogenation over transition metals. Shenguang Wang, Vivien Petzold, Vladimir Tripkovic, Jesper Kleis, Jakob G. Howalt, Egill Skúlason, Eva M. Fernández, Britt Hvolbæk, Glenn Jones, Anja Toftelund, Hanne Falsig, Mårten Björketun, Felix Studt, Frank Abild-Pedersen, Jan Rossmeisl, Jens K. Nørskov, Thomas Bligaard. Physical Chemistry Chemical Physics. 2011
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals. Jess Wellendorff, Thomas Bligaard. Topics in Catalysis. 2011
Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces. William J. Durand, Andrew A. Peterson, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. Surface Science. 2011
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids. Jesper Kleis, Jeff Greeley, Nichols A. Romero, Vitali A. Morozov, Hanne Falsig, Ask H. Larsen, Jianmin Lu, Jens J. Mortensen, Marcin Dułak, Kristian S. Thygesen, Jens K. Nørskov, Karsten W. Jacobsen. Catalysis Letters. 2011
Hydrogen evolution on Au(111) covered with submonolayers of Pd. Mårten E. Björketun, Gustav S. Karlberg, Jan Rossmeisl, Ib Chorkendorff, Holger Wolfschmidt, Ulrich Stimming, Jens K. Nørskov. Physical Review B. 2011
The role of transition metal interfaces on the electronic transport in lithium–air batteries. Jingzhe Chen, Jens S. Hummelshøj, Kristian S. Thygesen, Jon S.G. Myrdal, Jens K. Nørskov, Tejs Vegge. Catalysis Today. 2011
Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution. Yidong Hou, Billie L. Abrams, Peter C. K. Vesborg, Mårten E. Björketun, Konrad Herbst, Lone Bech, Alessandro M. Setti, Christian D. Damsgaard, Thomas Pedersen, Ole Hansen, Jan Rossmeisl, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Nature materials. 2011
Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions. Shenguang Wang, Burcin Temel, Juan A. Shen, Glenn Jones, Lars C. Grabow, Felix Studt, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov. Catalysis Letters. 2011
Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4. Lars C. Grabow, Felix Studt, Frank Abild-Pedersen, Vivien Petzold, Jesper Kleis, Thomas Bligaard, Jens K. Nørskov. Angewandte Chemie Int. Ed.. 2011
Density functional theory in surface chemistry and catalysis. Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard. Proceedings of the National Academy of Sciences. 2011
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels. Andrew A. Peterson, Frank Abild-Pedersen, Felix Studt, Jan Rossmeisl, Jens K. Nørskov. Energy & Environmental Science. 2010