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SUNCAT Publications

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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, 88, 245204. 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, 15, 7785-7795. 2013.
Modeling CO2 reduction on Pt(111). Chuan Shi, Christopher P. O'Grady, Andrew A. Peterson, Heine A. Hansen, Jens K. Nørskov. Physical Chemistry Chemical Physics, 15, 7114-7122. 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, 339, 1302-1305. 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, 117, 6914-6915. 2013.
Insights into C-C Coupling in CO2 Electroreduction on Copper Electrodes. Joseph H. Montoya, Andrew A. Peterson, Jens K. Nørskov. ChemCatChem, 5, 737-742. 2013.
First-Principles Calculations of Fischer-Tropsch Processes Catalyzed by Nitrogenase Enzymes. Joel B. Varley, Jens K. Nørskov. ChemCatChem, 5, 732-736. 2013.
First principles investigation of zinc-anode dissolution in zinc–air batteries. Samira Siahrostami, Vladimir Tripković, Keld T. Lundgaard, Kristian E. Jensen, Heine A. Hansen, Jens S. Hummelshøj, Jón S. G. Mýrdal, Tejs Vegge, Jens K. Nørskov, Jan Rossmeisl. Physical Chemistry Chemical Physics, 15, 6416-6421. 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, 87, 75207. 2013.
Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO 2Reduction to CO. Heine A. Hansen, Joel B. Varley, Andrew A. Peterson, Jens K. Nørskov. The Journal of Physical Chemistry Letters, 4, 388-392. 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, 4, 556-560. 2013.
Platinum redispersion on metal oxides in low temperature fuel cells. Vladimir Tripković, Isotta Cerri, Tetsuo Nagami, Thomas Bligaard, Jan Rossmeisl. Physical Chemistry Chemical Physics, 15, 3279-3285. 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, 138, 034703. 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, 3, 01074. 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.
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.
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.
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.
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.
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.
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, 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.
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.
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.
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.