Publications

Displaying 551 - 600 of 629

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, 3, 1074. 2013.

The Catalyst Genome

Jens K. Nørskov, Thomas Bligaard. Angewandte Chemie International Edition, 52, 776-777. 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, 117, 460-465. 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, 143, 71-73. 2013.

The Oxygen Reduction Reaction on Nitrogen-Doped Graphene

Felix Studt. Catalysis Letters, 143, 58-60. 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, 4, 222-226. 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, 14, 51-57. 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, 55, 1276-1282. 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, 86, 241404. 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, 116, 25772-25776. 2012.

On the Mechanism of Nonaqueous Li-O 2Electrochemistry on C and Its Kinetic Overpotentials: Some Implications for Li-Air Batteries

Bryan D. McCloskey, Rouven Scheffler, Angela Speidel, Girish Girishkumar, Alan C. Luntz. The Journal of Physical Chemistry C, 116, 23897-23905. 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, 24, 445007. 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, 4, 1856-1861. 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, 3, 2948-2951. 2012.

Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides

Mónica García-Mota, Michal Bajdich, Venkat Viswanathan, Aleksandra Vojvodic, Alexis T. Bell, Jens K. Nørskov. The Journal of Physical Chemistry C, 116, 21077-21082. 2012.

Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis

Hai-Yan Su, Yelena Gorlin, Isabela C. Man, Federico Calle-Vallejo, Jens K. Nørskov, Thomas F. Jaramillo, Jan Rossmeisl. Physical Chemistry Chemical Physics, 14, 14010-14022. 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, 293, 51-60. 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, 142, 1057-1060. 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, 293, 205-214. 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, 86, 75417. 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, 4, 1185-1189. 2012.

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ACS Catalysis, 2, 1654-1660. 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, 291, 133-137. 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, 86, 45208. 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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

Center for Interface Science and Catalysis

Publications