SUNCAT Publications

Displaying 101 - 150 of 207
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, 184, 2728-2733. 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, 7, 720-727. 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, 307, 275-282. 2013.
Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction. Tobias P. Johansson, Elisabeth T. Ulrikkeholm, Patricia Hernandez-Fernandez, Paolo Malacrida, Heine A. Hansen, Aliaksandr S. Bandarenka, Jens K. Nørskov, Jan Rossmeisl, Ifan E. L. Stephens, Ib Chorkendorff. Topics in Catalysis, 57, 245-254. 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, 57, 135-142. 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, 4, 3494-3499. 2013.
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water. Michal Bajdich, Mónica García-Mota, Aleksandra Vojvodic, Jens K. Nørskov, Alexis T. Bell. Journal of the American Chemical Society, 135, 13521-13530. 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, 117, 16371-16380. 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, 111, 85503. 2013.
Electroreduction of Methanediol on Copper. Heine A. Hansen, Joseph H. Montoya, Yin-Jia Zhang, Chuan Shi, Andrew A. Peterson, Jens K. Nørskov. Catalysis Letters, 143, 631-635. 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, 613, 58-62. 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, 110, 186101. 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, 138, 204701. 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, 300, 235-241. 2013.
Methanol to Dimethyl Ether over ZSM-22: A Periodic Density Functional Theory Study. Poul Georg Moses, Jens K. Nørskov. ACS Catalysis, 3, 735-745. 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.
The Oxygen Reduction Reaction on Nitrogen-Doped Graphene. Felix Studt. Catalysis Letters, 143, 58-60. 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.
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.
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.