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SUNCAT Publications

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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, 86, 045208. 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, 134, 9664-9671. 2012.
Construction of New Electronic Density Functionals with Error Estimation Through Fitting. Vivian Petzold, Thomas Bligaard, Karsten W. Jacobsen. Topics in Catalysis, 55, 402-417. 2012.
Steam Reforming on Transition-Metal Carbides from Density-Functional Theory. Aleksandra Vojvodic. Catalysis Letters, 142, 728-735. 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, 290, 108-117. 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, 85, 235149. 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, 336, 893-897. 2012.
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters. Lars C. Grabow, Britt Hvolbæk, Hanne Falsig, Jens K. Nørskov. Topics in Catalysis, 55, 336-344. 2012.
Sulfur poisoning and regeneration of the Ag/?-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia. Dmitry E. Doronkin, Tuhin Suvra Khan, Thomas Bligaard, Sebastian Fogel, Pär Gabrielsson, Søren Dahl. Applied Catalysis B: Environmental, 117-118, 49-58. 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, 3, 997-1001. 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, 2, 26001-26016. 2012.
Study of the "Fast SCR"-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3. Dmitry E. Doronkin, Sebastian Fogel, Stefanie Tamm, Louise Olsson, Tuhin Suvra Khan, Thomas Bligaard, Pär Gabrielsson, Søren Dahl. Applied Catalysis B: Environmental, 113-114, 228-236. 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, 116, 4698-4704. 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, 4, 228-235. 2012.
Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts. Andrew A. Peterson, Jens K. Nørskov. The Journal of Physical Chemistry Letters, 3, 251-258. 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, 14, 49-70. 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, 14, 1235-1245. 2012.
The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction. Wei Tang, Andrew A. Peterson, Ana Sofia Varela, Zarko P. Jovanov, Lone Bech, William J. Durand, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Physical Chemistry Chemical Physics, 14, 76-81. 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, 124, 278-280. 2011.
Optimizing Perovskites for the Water-Splitting Reaction. Aleksandra Vojvodic, Jens K. Nørskov. Science, 334, 1355-1356. 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, 135, 214704. 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, 66, 6318-6323. 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, 84, 245429. 2011.
Trends in oxygen reduction and methanol activation on transition metal chalcogenides. Georgios A. Tritsaris, Jens K. Nørskov, Jan Rossmeisl. Electrochimica Acta, 56, 9783-9788. 2011.
On the Efficacy of Electrocatalysis in Nonaqueous Li-O2 Batteries. Bryan D. McCloskey, Rouven Scheffler, Angela Speidel, Donald S. Bethune, Robert M. Shelby, Alan C. Luntz. Journal of the American Chemical Society, 133, 18038-18041. 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, 3, 1607-1611. 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, 13, 20760-20765. 2011.
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals. Jess Wellendorff, Thomas Bligaard. Topics in Catalysis, 54, 1143-1150. 2011.
A multifaceted approach to hydrogen storage. Andrew J. Churchard, Ewa Banach, Andreas Borgschulte, Riccarda Caputo, Jian-Cheng Chen, David Clary, Karol J. Fijalkowski, Hans Geerlings, Radostina V. Genova, Wojciech Grochala, Tomasz Jaroń, Juan Carlos Juanes-Marcos, Bengt Kasemo, Geert-Jan Kroes, Ivan Ljubić, Nicola Naujoks, Jens K. Nørskov, Roar A. Olsen, Flavio Pendolino, Arndt Remhof, Loránd Románszki, Adem Tekin, Tejs Vegge, Michael Zächi, Andreas Züttel. Physical Chemistry Chemical Physics, 13, 16955-16972. 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, 605, 1354-1359. 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, 141, 1067-1071. 2011.
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like. Andreas Møgelhøj, André K. Kelkkanen, K. Thor Wikfeldt, Jakob Schiøtz, Jens Jørgen Mortensen, Lars G. M. Pettersson, Bengt I. Lundqvist, Karsten W. Jacobsen, Anders Nilsson, Jens K. Nørskov. The Journal of Physical Chemistry B, 115, 14149-14160. 2011.
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces. Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ChemCatChem, 3, 1159-1165. 2011.
Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt. Georgios A. Tritsaris, Jeff Greeley, Jan Rossmeisl, Jens K. Nørskov. Catalysis Letters, 141, 909-913. 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, 84, 45407. 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, 165, 2-9. 2011.
Solvent Critical Role in Nonaqueous Lithium-Oxygen Battery Electrochemistry. Bryan D. McCloskey, Donald S. Bethune, Ronald M. Shelby, Girish Girishkumar, Alan C. Luntz. The Journal of Physical Chemistry Letters, 2, 1161-1166. 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, 10, 434-438. 2011.
Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility. André K. Kelkkanen, Bengt I. Lundqvist, Jens K. Nørskov. Physical Review B, 83, 113401. 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, 141, 370-373. 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., 50, 4601-4605. 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, 108, 937-943. 2011.
The Pt(111)/Electrolyte Interface under Oxygen Reduction Reaction Conditions: An Electrochemical Impedance Spectroscopy Study. Alexander S. Bondarenko, Ifan E. L. Stephens, Heine A. Hansen, Francisco J. Pérez-Alonso, Vladimir Tripkovic, Tobias P. Johansson, Jan Rossmeisl, Jens K. Nørskov, Ib Chorkendorff. Langmuir, 27, 2058-2066. 2011.
Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces. Duncan J. Mowbray, José I. Martínez, Federico Calle-Vallejo, Jan Rossmeisl, Kristian S. Thygesen, Karsten W. Jacobsen, Jens K. Nørskov. The Journal of Physical Chemistry C, 115, 2244-2252. 2011.
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations. Vladimir Tripković, Egill Skúlason, Samira Siahrostami, Jens K. Nørskov, Jan Rossmeisl. Electrochimica Acta, 55, 7975-7981. 2010.
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations. Egill Skúlason, Vladimir Tripkovic, Mårten E. Björketun, Sigrídur Gudmundsdóttir, Gustav Karlberg, Jan Rossmeisl, Thomas Bligaard, Hannes Jónsson, Jens K. Nørskov. The Journal of Physical Chemistry C, 114, 18182-18197. 2010.
CO oxidation on PdO surfaces. Janne T. Hirvi, Toni-Jani J. Kinnunen, Mika Suvanto, Tapani A. Pakkanen, Jens K. Nørskov. The Journal of Chemical Physics, 133, 084704. 2010.
Lithium-Air Battery: Promise and Challenges. Girish Girishkumar, Bryan D. McCloskey, Alan C. Luntz, Sally A. Swanson, Winfried Wilcke. The Journal of Physical Chemistry Letters, 1, 2193-2203. 2010.
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, 3, 1311-1315. 2010.
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. Jussi Enkovaara, Carsten Rostgaard, Jens J. Mortensen, Juan Chen, Marcin Dułak, Lara Ferrighi, Jeppe Gavnholt, Christian Glinsvad, Ville Haikola, Heine A. Hansen, Henrik H. Kristoffersen, Mikael Kuisma, Ask H. Larsen, Lauri Lehtovaara, Mathias Ljungberg, Olga Lopez-Acevedo, Poul Georg Moses, Jussi Ojanen, Thomas Olsen, Vivien Petzold, Nichols A. Romero, Jess Stausholm-Møller, Mikkel Strange, Georgios A. Tritsaris, Marco Vanin, Michael Walter, Bjørk Hammer, Hannu Häkkinen, Georg K. H. Madsen, Risto M Nieminen, Jens K. Nørskov, Martti Puska, Tapio T. Rantala, Jakob Schiøtz, Kristian S. Thygesen, Karsten W. Jacobsen. Journal of Physics: Condensed Matter, 22, 253202. 2010.