Publications

Displaying 501 - 550 of 616

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, 57, 80-88. 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, 309, 397-407. 2014.

Electronic Structure Effects in Transition Metal Surface Chemistry

Aleksandra Vojvodic, Jens K. Nørskov, Frank Abild-Pedersen. Topics in Catalysis, 57, 25-32. 2014.

Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis

Venkat Viswanathan, Heine A. Hansen. Topics in Catalysis, 57, 215-221. 2014.

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces

Chuan Shi, Heine A. Hansen, Adam C. Lausche, Jens K. Nørskov. Physical Chemistry Chemical Physics, 16, 4720-4727. 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, 1, 67-71. 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, 4, 1-6. 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, 15, 125021. 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, 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.

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.

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.

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.

Ni-Fe-S cubanes in CO2 reduction electrocatalysis

J. B. Varley, H. A. Hansen, N. L. Ammitzboll, L. C. Grabow, A. A. Peterson, J. Rossmeisl, J. K. Nørskov. ACS Catalysis, 3, 2640. 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, 88, 245204. 2013.

Haldor Topsøe (1913-2013)

J. K. Nørskov, B. S. Clausen. Angewandte Chemie - International Edition, 52, 10418. 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.

First-Principles Calculations of Fischer-Tropsch Processes Catalyzed by Nitrogenase Enzymes

Joel B. Varley, Jens K. Nørskov. ChemCatChem, 5, 732-736. 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 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, 34703. 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, 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.

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.

Center for Interface Science and Catalysis

Publications