Publications

Displaying 501 - 550 of 633

Methanol-to-hydrocarbons conversion: The alkene methylation pathway

Rasmus Y. Brogaarda, Reynald Henry, Yves Schuurman, Andrew J. Medford, Poul Georg Moses, Pablo Beato, Stian Svelle, Jens K. Nørskov, Unni Olsbye. Journal of Catalysis, 314, 159-169. 2014.

DFT Study of Atomically-Modified Alkali-Earth Metal Oxide Films on Tungsten

Sharon H. Chou, Johannes Voss, Aleksandra Vojvodic, Roger T. Howe, Frank Abild-Pedersen. The Journal of Physical Chemistry C, 118, 11303-11309. 2014.

Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study

Charlie Tsai, Karen Chan, Frank Abild-Pedersen, Jens K. Nørskov. Physical Chemistry Chemical Physics, 16, 13156-13164. 2014.

High Pressure CO Hydrogenation Over Bimetallic Pt-Co Catalysts

Jakob M. Christensen, Andrew J. Medford, Felix Studt, Anker D. Jensen. Catalysis Letters, 144, 777-782. 2014.

Exploring the limits: A low-pressure, low-temperature Haber-Bosch process

Aleksandra Vojvodic, Andrew James Medford, Felix Studt, Frank Abild-Pedersen, Tuhin Suvra Khan, Thomas Bligaard, Jens K. Nørskov. Chemical Physics Letters, 598, 108-112. 2014.

Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes

Chuan-Ming Wang, Rasmus Y. Brogaard, Bert M. Weckhuysen, Jens K. Nørskov, Felix Studt. The Journal of Physical Chemistry Letters, 5, 1516-1521. 2014.

mBEEF: An accurate semi-local Bayesian error estimation density functional

Jess Wellendorff, Keld T. Lundgaard, Karsten W. Jacobsen, Thomas Bligaard. The Journal of Chemical Physics, 140, 144107. 2014.

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition

Jong Suk Yoo, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. ACS Catalysis, 4, 1226-1233. 2014.

Chemical and Electrochemical Differences in Nonaqueous Li-O2 and Na-O2 Batteries

Bryan D. McCloskey, Jeannette M. Garcia, Alan C. Luntz. The Journal of Physical Chemistry Letters, 5, 1230-1235. 2014.

Hydrogen adsorption on bimetallic PdAu(111) surface alloys: Minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement

N. Takehiro, P. Liu, A. Bergreiter, J. K. Nørskov, R. J. Behm. Physical Chemistry Chemical Physics, 16, 23930. 2014.

Unifying Kinetic and Thermodynamic Analysis of 2e- and 4e- Reduction of Oxygen on Metal Surfaces

Heine A. Hansen, Venkat Viswanathan, Jens K. Nørskov. The Journal of Physical Chemistry C, 118, 6706-6718. 2014.

Effects of d-band shape on the surface reactivity of transition-metal alloys

Hongliang Xin, Aleksandra Vojvodic, Johannes Voss, Jens K. Nørskov, Frank Abild-Pedersen. Physical Review B, 89, 115114. 2014.

Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions

Charlie Tsai , Frank Abild-Pedersen, Jens K. Nørskov. Nano letters, 14, 1381-1387. 2014.

Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol

Felix Studt, Irek Sharafutdinov, Frank Abild-Pedersen, Christian F. Elkjær, Jens S. Hummelshøj, Søren Dahl, Ib Chorkendorff, Jens K. Nørskov. Nature Chemistry, 6, 320-324. 2014.

The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study

Vladimir Tripković, Isotta Cerri, Thomas Bligaard, Jan Rossmeisl. Catalysis Letters, 144, 380-388. 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.

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

Steen Lysgaard, David D. Landis, Thomas Bligaard, Tejs Vegge. Topics in Catalysis, 57, 33-39. 2014.

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.

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.

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.

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.

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.

Center for Interface Science and Catalysis

Publications