Jens Kehlet Nørskov

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  1. 2012
  2. Published

    A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. / Skulason, Egill; Bligaard, Thomas; Gudmundsdottir, Sigrıdur; Studt, Felix; Rossmeisl, Jan; Abild-Pedersen, Frank; Vegge, Tejs; Jonsson, Hannes; Nørskov, Jens Kehlet.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 3, 2012, p. 1235-1245.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  3. Published

    Inclusion of Dispersion Effects in Density Functional Theory : Development and Application. / Møgelhøj, Andreas; Jacobsen, Karsten Wedel (Main supervisor); Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby : Technical University of Denmark, 2012. 207 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2012

  4. Published

    Ni-Ga intermetallic compounds as novel catalysts for CO2 hydrogenation to methanol. / Sharafutdinov, Irek; Elkjær, Christian Fink; Damsgaard, Christian Danvad; Gardini, Diego; Studt, Felix; Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Dahl, Søren.

    2012. Poster session presented at 15th Nordic Symposium on Catalysis, Mariehamn, Åland Islands.

    Publication: Research - peer-review › Poster – Annual report year: 2012

  5. Published

    Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters. / Hou, Yidong; Abrams, Billie L.; Vesborg, Peter Christian Kjærgaard; Björketun, Mårten; Herbst, Konrad; Bech, Lone; Seger, Brian; Pedersen, Thomas; Hansen, Ole; Rossmeisl, Jan; Dahl, Søren; Nørskov, Jens Kehlet; Chorkendorff, Ib.

    In: Journal of Photonics for Energy, Vol. 2, 2012.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  6. Published

    Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au-12 Nanoclusters. / Grabow, Lars; Larsen, Britt Hvolbæk; Falsig, Hanne; Nørskov, Jens Kehlet.

    In: Topics in Catalysis, Vol. 55, No. 5-6, 2012, p. 336-344.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  7. 2011
  8. Published

    Accurate treatment of nanoelectronics through improved description of van der Waals Interactions. / Kelkkanen, Kari André; Jacobsen, Karsten Wedel (Supervisor); Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2011.

    Publication: Research › Ph.d. thesis – Annual report year: 2011

  9. Published

    Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like.. / Møgelhøj, Andreas; Kelkkanen, Kari André; Wikfeldt, K Thor; Schiøtz, Jakob; Mortensen, Jens Jørgen; Pettersson, Lars G M; Lundqvist, Bengt; Jacobsen, Karsten Wedel; Nilsson, Anders; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 115, No. 48, 2011, p. 14149-14160.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  10. Published

    Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction of Pt. / Tritsaris, Georgios; Greeley, Jeffrey Philip; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: Catalysis Letters, Vol. 141, No. 7, 2011, p. 909-913.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  11. Published

    Bio-inspired co-catalysts bonded to a silicon photocathode for solar hydrogen evolution. / Hou, Yidong (Invited author); Abrams, Billie (Invited author); Vesborg, Peter Christian Kjærgaard (Invited author); Björketun, Mårten (Invited author); Herbst, Korad (Invited author); Bech, Lone (Invited author); Seger, Brian (Invited author); Pedersen, Thomas (Invited author); Hansen, Ole (Invited author); Rossmeisl, Jan (Invited author); Dahl, Søren (Invited author); Nørskov, Jens Kehlet (Invited author); Chorkendorff, Ib (Invited author).

    In: Proceedings of SPIE. ed. / Yasuhiro Tachibana. Vol. 8109 SPIE - International Society for Optical Engineering, 2011.

    Publication: Research - peer-review › Article in proceedings – Annual report year: 2011

  12. Published

    Density functional theory in surface chemistry and catalysis. / Nørskov, Jens Kehlet; Abild-Pedersen, Frank; Studt, Felix; Bligaard, Thomas.

    In: National Academy of Sciences. Proceedings, Vol. 108, No. 3, 2011, p. 937-943.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  13. Published

    Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries. / Viswanathan, V.; Thygesen, Kristian Sommer; Hummelshøj, J.S.; Nørskov, Jens Kehlet; Girishkumar, G.; McCloskey, B.D.; Luntz, A.C.; Luntz, A.C.

    In: Journal of Chemical Physics, Vol. 135, No. 21, 2011, p. 214704.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  14. Published

    Finite Size Effects in Chemical Bonding: From Small Clusters to Solids. / Kleis, Jesper; Greeley, Jeffrey Philip; Romero, N. A.; Morozov, V. A.; Falsig, Hanne; Larsen, Ask Hjorth; Lu, Jianmin; Mortensen, Jens Jørgen; Dułak, M.; Thygesen, Kristian Sommer; Nørskov, Jens Kehlet; Jacobsen, Karsten Wedel.

    In: Catalysis Letters, Vol. 141, No. 8, 2011, p. 1067-1071.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  15. Published

    First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions. / Saadi, Souheil; Hinnemann, Berit; Appel, Charlotte C.; Helveg, Stig; Abild-Pedersen, Frank; Nørskov, Jens Kehlet.

    In: Surface Science, Vol. 605, No. 5-6, 2011, p. 582-592.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  16. Published

    Platinum and Palladium Alloys Suitable as Fuel Cell Electrodes. / Nørskov, Jens Kehlet (Inventor); Greeley, Jeffrey Philip (Inventor); Stephens, Ifan (Inventor); Bondarenko, Alexander (Inventor); Johansson, Tobias Peter (Inventor); Hansen, Heine Anton (Inventor); Jaramillo, Thomas (Inventor); Rossmeisl, Jan (Inventor); Chorkendorff, Ib (Inventor).

    Patent No.: WO 2011006511. Jan 20, 2011.

    Publication: Research › Patent – Annual report year: 2011

  17. Published

    Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces. / Jones, Glenn; Studt, Felix; Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Bligaard, Thomas.

    In: Chemical Engineering Science, Vol. 66, No. 24, 2011, p. 6318-6323.

    Publication: Research - peer-review › Conference article – Annual report year: 2011

  18. Published

    Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution. / Garcia-Mota, Monica; Vojvodic, Aleksandra; Metiu, Horia; Man, Isabela Costinela; Su, Hai-Yan; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: ChemCatChem, Vol. 3, No. 10, 2011, p. 1607-1611.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  19. Published

    The Pt(111)/Electrolyte Interface under Oxygen Reduction Reaction Conditions : An elctrochemical Impedance Spectroscopy Study. / Bondarenko, A.S.; Stephens, Ifan; Hansen, Heine Anton; Perez-Alonso, F.J.; Tripkovic, Vladimir; Johansson, Tobias Peter; Rossmeisl, Jan; Nørskov, Jens Kehlet; Chorkendorff, Ib.

    In: Langmuir, Vol. 27, No. 5, 2011, p. 2058.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  20. Published

    The role of transition metal interfaces on the electronic transport in lithium–air batteries. / Chen, Jingzhe; Hummelshøj, Jens S.; Thygesen, Kristian Sommer; Mýrdal, Jón Steinar Garðarsson; Nørskov, Jens Kehlet; Vegge, Tejs.

    In: Catalysis Today, Vol. 165, No. 1, 2011, p. 2-9.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  21. Published

    Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces. / Mowbray, Duncan; Martinez, Jose Ignacio; Vallejo, Federico Calle; Rossmeisl, Jan; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 115, No. 5, 2011, p. 2244.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  22. Published

    Trends in oxygen reduction and methanol activation on transition metal chalcogenides. / Tritsaris, Georgios; Nørskov, Jens Kehlet; Rossmeisl, Jan.

    In: Electrochimica Acta, Vol. 56, No. 27, 2011, p. 9783-9788.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  23. Published

    Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions. / Wang, Shengguang; Temel, Burcin; Shen, Juan; Jones, Glenn; Grabow, Lars; Studt, Felix; Bligaard, Thomas; Abild-Pedersen, Frank; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: Catalysis Letters, Vol. 141, No. 3, 2011, p. 370-373.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  24. Published

    Universal transition state scaling relations for (de)hydrogenation over transition metals. / Wang, Shengguang; Petzold, Vivien Gabriele; Tripkovic, Vladimir; Kleis, Jesper; Howalt, Jakob Geelmuyden; Skulason, Egill; Fernández, E. M.; Larsen, Britt Hvolbæk; Jones, Glenn; Toftelund, Anja; Falsig, Hanne; Björketun, Mårten; Studt, Felix; Abild-Pedersen, Frank; Rossmeisl, Jan; Nørskov, Jens Kehlet; Bligaard, Thomas.

    In: Physical Chemistry Chemical Physics, Vol. 13, No. 46, 2011, p. 20760-20765.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  25. Published

    Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility. / Kelkkanen, Kari André; Lundqvist, Bengt; Nørskov, Jens Kehlet.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 83, No. 11, 2011, p. -.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  26. 2010
  27. Published

    Electro-catalytic reactions at charged solid/liquid interface - a DFT study. / Tripkovic, Vladimir; Nørskov, Jens Kehlet (Supervisor); Rossmeisl, Jan (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2010. 237 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2011

  28. Published

    Understanding Catalytic Activity Trends for NO Decomposition and CO Oxidation using Density Functional Theory and Microkinetic Modeling. / Falsig, Hanne; Fehrmann, Rasmus (Supervisor); Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2010. 129 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2010

  29. Published

    Density Functional Theory Studies of Graphene Growth and Metal Dusting. / Saadi, Souheil; Appel, Charlotte Clausen (Supervisor); Nørskov, Jens Kehlet (Supervisor); Hinnemann, Berit (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2010.

    Publication: Research › Ph.d. thesis – Annual report year: 2010

  30. Published

    Ammonia dynamics in magnesium ammine from DFT and neutron scattering. / Tekin, Adem; Hummelshøj, Jens Strabo; Jacobsen, Hjalte Sylvest; Sveinbjörnsson, Dadi Þorsteinn; Blanchard, Didier; Nørskov, Jens Kehlet; Vegge, Tejs.

    In: Energy & Environmental Science, Vol. 3, No. 4, 2010, p. 448-456.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  31. Published

    Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery. / Hummelshøj, Jens Strabo; Blomquist, Jakob; Datta, Soumendu; Vegge, Tejs; Rossmeisl, Jan; Thygesen, Kristian Sommer; Luntz, A. C.; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 132, No. 7, 2010, p. 071101.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  32. Published

    CO oxidation on PdO surfaces. / Hirvi, Janne T.; Kinnunen, Toni-Jani J.; Suvanto, Mika; Pakkanen, Tapani A.; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 133, 2010, p. 084704.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  33. Published

    Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. / Enkovaara, J.; Rostgaard, Carsten; Mortensen, Jens Jørgen; Chen, Jingzhe; Dulak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, Christian; Haikola, V.; Hansen, H.A.; Kristoffersen, H.H.; Kuisma, M.; Larsen, A.H.; Lehtovaara, L.; Ljungberg, M.; Lopez-Acevedo, O.; Moses, Poul Georg; Ojanen, J.; Olsen, T.; Petzold, Vivien Gabriele; Romero, N.A.; Stausholm-Moller, J.; Strange, Mikkel; Tritsaris, Georgios; Vanin, Marco; Walter, M.; Hammer, B.; Hakkinen, H.; Madsen, G.K.H.; Nieminen, R.M.; Nørskov, Jens Kehlet; Puska, M.; Rantala, T.T.; Schiotz, J.; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

    In: Journal of Physics: Condensed Matter, Vol. 22, No. 25, 2010.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  34. Published

    Enzymatic versus Inorganic Oxygen Reduction Catalysts: Comparison of the Energy Levels in a Free-Energy Scheme. / Kjærgaard, Christian Hauge; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: Inorganic Chemistry, Vol. 49, No. 8, 2010, p. 3567-3572.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  35. Published

    Green Gold Catalysis. / Christensen, C. H.; Nørskov, Jens Kehlet.

    In: Science, Vol. 327, No. 5963, 2010, p. 278-279.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  36. Published

    How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels. / Peterson, Andrew; Abild-Pedersen, Frank; Studt, Felix; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: Energy & Environmental Science, Vol. 3, No. 9, 2010, p. 1311-1315.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  37. Published

    Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations. / Skulason, Egill; Tripkovic, Vladimir; Björketun, Mårten; Gudmundsdottir, Sigridur; Karlberg, Gustav; Rossmeisl, Jan; Bligaard, Thomas; Jonsson, Hannes; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 114, No. 42, 2010, p. 18182-18197.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  38. Published

    On the Role of Metal Step-Edges in Graphene Growth. / Saadi, Souheil; Abild-Pedersen, Frank; Helveg, S.; Sehested, J.; Hinnemann, Berit; Appel, C.C.; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 114, No. 25, 2010, p. 11221-11227.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  39. Published

    Self Blocking of CO Dissociation on a Stepped Ruthenium Surface. / Vendelbo, Søren Bastholm; Johansson, Martin; Mowbray, Duncan; Andersson, M. P.; Abild-Pedersen, Frank; Nielsen, Jane Hvolbæk; Nørskov, Jens Kehlet; Chorkendorff, Ib.

    In: Topics in Catalysis, Vol. 53, No. 5-6, 2010, p. 357-364.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  40. Published

    The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations. / Tripkovic, Vladimir; Skulason, Egill; Siahrostami, Samira; Nørskov, Jens Kehlet; Rossmeisl, Jan.

    In: Electrochimica Acta, Vol. 55, No. 27, 2010, p. 7975-7981.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  41. Published

    Understanding Trends in Catalytic Activity: The Effect of Adsorbate-Adsorbate Interactions for CO Oxidation Over Transition Metals. / Grabow, Lars; Larsen, Britt Hvolbæk; Nørskov, Jens Kehlet.

    In: Topics in Catalysis, Vol. 53, No. 5-6, 2010, p. 298-310.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  42. 2009
  43. Published

    Density Functional Theory Studies of Electrochemical Processes. / Hansen, Heine Anton; Nørskov, Jens Kehlet (Supervisor); Rossmeisl, Jan.

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2009.

    Publication: Research › Ph.d. thesis – Annual report year: 2009

  44. Published

    Electro-catalytic Reactions using Density Functional Theory Calculations. / Skulason, Egill; Jonsson, Hannes (Supervisor); Nørskov, Jens Kehlet (Supervisor); Bligaard, Thomas (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2009.

    Publication: Research › Ph.d. thesis – Annual report year: 2009

  45. Published

    Computational investigation and design of coordination compounds for hydrogen storage. / Hummelshøj, Jens Strabo; Vegge, Tejs (Supervisor); Nørskov, Jens Kehlet (Supervisor).

    Roskilde, Denmark : Technical University of Denmark (DTU), 2009. 153 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2009

  46. Published

    A CATALYST, A PROCESS FOR SELECTIVE HYDROGENATION OF ACETYLENE TO ETHYLENE AND A METHOD FOR THE MANUFACTURE OF THE CATALYST. / Studt, Felix (Inventor); Abild-Pedersen, Frank (Inventor); Bligaard, Thomas (Inventor); Sørensen, Rasmus Zink (Inventor); Christensen, Claus Hviid (Inventor); Nørskov, Jens Kehlet (Inventor).

    Patent No.: WO2009086839. Jul 16, 2009.

    Publication: Research › Patent – Annual report year: 2009

  47. Published

    Alloys of platinum and early transition metals as oxygen reduction electrocatalysts. / Greeley, J.; Stephens, Ifan; Bandarenka, Aliaksandr; Johansson, Tobias Peter; Hansen, Heine Anton; Jaramillo, T.F.; Rossmeisl, Jan; Chorkendorff, Ib; Nørskov, Jens Kehlet.

    In: Nature Chemistry, Vol. 1, No. 7, 2009, p. 552-556.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  48. Published

    Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles. / Hellman, A.; Honkala, Johanna Karoliina; Remediakis, Ioannis; Logadottir, Ashildur; Carlsson, A.; Dahl, S.; Christensen, Christina Hviid; Nørskov, Jens Kehlet.

    In: Surface Science, Vol. 603, No. 10-12, 2009, p. 1731-1739.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  49. Published

    Catalysis: Bond control in surface reactions.. / Nørskov, Jens Kehlet; Abild-Pedersen, Frank.

    In: Nature, Vol. 461, No. 7268, 2009, p. 1223-1225.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  50. Published

    Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction. / Greeley, Jeffrey Philip; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry C, Vol. 113, No. 12, 2009, p. 4932-4939.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  51. Published

    Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers. / Kelkkanen, Kari André; Lundqvist, Bengt; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 131, No. 4, 2009, p. 046102.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  52. Published

    Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2. / Moses, Poul Georg; Mortensen, Jens Jørgen; Lundqvist, Bengt; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 130, No. 10, 2009, p. 104709.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  53. Published

    Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project. / Hummelshøj, Jens Strabo; Landis, David; Voss, Johannes; Jiang, Tao; Tekin, Adem; Bork, Nicolai Christian; Dulak, Marcin; Mortensen, Jens Jørgen; Adamska, L.; Andersin, J.; Baran, J.D.; Barmparis, G.D.; Bell, F.; Benzanilla, A.L.; Bjork, J,; Björketun, Mårten; Bleken, F.; Buchter, F.; Bürkle, M.; Burton, P.D.; Buus, Bjarke Brink; Calborean, A.; Casolo, S.; Chandler, B.; Chi, D.H.; Czekaj, I.; Datta, S.; Datye, A.; DeLaRiva, A.; Despoja, V.; Dobrin, Sergey; Engelund, Mads; Ferrighi, L; Frondelius, P.; Fu, Q.; Fuentes, A.; Fürst, Joachim Alexander; Garcia-Fuente, A.; Gavnholt, Jeppe; Goeke, R.; Gudmundsdottir, S.; Hammond, K.D.; Hansen, Heine Anton; Hibbitts, D.; Howalt, Jakob Geelmuyden; Hruby, S. L.; Huth, A.; Isaeva, L.; Jelic, J.; Jensen, I.J.T.; Junior, E.H.; Kacprzak, K.A.; Kelkkanen, Kari André; Kelsey, D.; Kesanakurthi, D.S.; Kleis, Jesper; Klüpfel, P.J.; Konstantinov, I.; Korytar, R.; Koskinen, P.; Ande, C.K.; Kunkes, E.; Larsen, Ask Hjorth; Lastra, J.M.G.; Lin, H.; Lopez-Acevedo, O.; Mantega, M.; Martinez, Jose Ignacio; Mesa, I.N.; Mowbray, Duncan; Mýrdal, J.S.G.; Natanzon, Y.; Nistor, A.; Olsen, Thomas; Park, H.; Pedroza, L.S.; Petzold, Vivien Gabriele; Plaisance, C.; Rasmussen, J.A.; Ren, H.; Rizzi, M.; Ronco, A.S.; Rostgaard, Carsten; Saadi, Souheil; Salguero, L.A.; Santos, E.J.G.; Schoenhalz, A.L.; Shen, Juan; Smedemand, M.; Stausholm-Møller, O.J.; Jensen, Mogens O Stibius; Strange, Mikkel; Su, H.B.; Temel, B.; Toftelund, Anja; Tripkovic, Vladimir; Calle Vallejo, Federico; Vanin, Marco; Viswanathan, V.; Vojvodic, Aleksandra; Wang, Shengguang; Pedersen, Jess Wellendorff; Thygesen, Kristian Sommer; Rossmeisl, Jan; Bligaard, Thomas; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet; Vegge, Tejs.

    In: Journal of Chemical Physics, Vol. 131, No. 1, 2009, p. 014101.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  54. Published

    Experimental and computational studies on structural transitions in the LiBH4-LiI pseudobinary system. / Oguchi, H.; Matsuo, M.; Hummelshøj, Jens Strabo; Vegge, Tejs; Nørskov, Jens Kehlet; Sato, T.; Miura, Y.; Takamura, H.; Maekawa, H.; Orimo, S.

    In: Applied Physics Letters, Vol. 94, No. 14, 2009, p. 141912.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  55. Published

    First-Principles Based Kinetic Analysis of the Electrochemical Discharge of Water on Pt3M Skin Alloys. / Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan; Jaramillo, Thomas F.; Nørskov, Jens Kehlet; Pitsch, Heinz.

    In: Meeting Abstracts - Electrochemical Society. Electrochemical Society, Incorporated, 2009. p. Abstract 964.

    Publication: Research - peer-review › Conference abstract in proceedings – Annual report year: 2009

  56. Published

    First-principles investigations of the Ni3Sn alloy at steam reforming conditions. / Saadi, Souheil; Hinnemann, Berit; Helveg, Stig; Appel, Charlotte C.; Abild-Pedersen, Frank; Nørskov, Jens Kehlet.

    In: Surface Science, Vol. 603, No. 5, 2009, p. 762-770.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  57. Published

    Formation energies of rutile metal dioxides using density functional theory. / Martinez, Jose Ignacio; Hansen, Heine Anton; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 79, No. 4, 2009, p. 045120.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  58. Published

    Magnetic edge states in MoS2 characterized using density-functional theory. / Vojvodic, Aleksandra; Hinnemann, B.; Nørskov, Jens Kehlet.

    In: Physical Review B (Condensed Matter and Materials Physics), Vol. 80, No. 12, 2009, p. 125416.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  59. Published

    Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Bronsted-Evans-Polanyi Relations. / Ferrin, P.; Simonetti, D.; Kandoi, S.; Kunkes, E.; Dumesic, J.A.; Nørskov, Jens Kehlet; Mavrikakis, M.

    In: Journal of the American Chemical Society, Vol. 131, No. 16, 2009, p. 5809-5815.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  60. Published

    Rate Control and Reaction Engineering. / Nørskov, Jens Kehlet; Bligaard, Thomas; Kleis, Jesper.

    In: Science, Vol. 324, No. 5935, 2009, p. 1655-1656.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  61. Published

    Step Effects on the Dissociation of NO on Close-Packed Rhodium Surfaces. / Rempel, J.; Greeley, Jeff; Hansen, Lars Bruno; Nielsen, Ole Holm; Nørskov, Jens Kehlet; Mavrikakis, Manos.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 113, No. 48, 2009, p. 20623-20631.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  62. Published

    The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study. / Moses, Poul Georg; Hinnemann, Berit; Topsøe, Henrik; Nørskov, Jens Kehlet.

    In: Journal of Catalysis, Vol. 268, No. 2, 2009, p. 201-208.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  63. Published

    Towards the computational design of solid catalysts. / Nørskov, Jens Kehlet; Bligaard, Thomas; Rossmeisl, Jan; Christensen, Claus Hviid.

    In: Nature Chemistry, Vol. 1, No. 1, 2009, p. 37-46.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  64. Published

    Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces. / Jiang, Tao; Mowbray, Duncan; Dobrin, Sergey; Falsig, H.; Larsen, Britt Hvolbæk; Bligaard, Thomas; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 113, No. 24, 2009, p. 10548-10553.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  65. 2008
  66. Published

    Transition metal sulfide catalysts : - A DFT study of structure and reactivity. / Moses, Poul Georg; Nørskov, Jens Kehlet (Supervisor).

    2008.

    Publication: Research › Ph.d. thesis – Annual report year: 2008

  67. Published

    Towards Catalysis Informatics - Materials design using Density Functional Theory. / Fronczek-Munter, Ture Rønved; Nørskov, Jens Kehlet (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2008.

    Publication: Research › Ph.d. thesis – Annual report year: 2008

  68. Published

    Ammonia for hydrogen storage: challenges and opportunities. / Klerke, Asbjørn; Christensen, Claus H.; Nørskov, Jens Kehlet; Vegge, Tejs.

    In: Journal of Materials Chemistry, Vol. 18, No. 20, 2008, p. 2304-2310.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  69. Published

    A molecular view of heterogeneous catalysis. / Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: Journal of Chemical Physics, Vol. 128, No. 18, 2008, p. 182503.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  70. Published

    BEP relations for N-2 dissociation over stepped transition metal and alloy surfaces. / Fronczek-Munter, Ture Rønved; Bligaard, Thomas; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: Physical Chemistry Chemical Physics, Vol. 10, No. 34, 2008, p. 5202-5206.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  71. Published

    COLL 130-Trends in the stability of electrocatalytic alloys from first principles. / Greeley, Jeffrey Philip; Nørskov, Jens Kehlet.

    In: Abstract of Papers of the American Chemical Society, Vol. 235, 2008, p. 130-COLL PG 1.

    Publication: Research - peer-review › Conference abstract in journal – Annual report year: 2008

  72. Published

    Electrochemistry on the computer: Understanding how to tailor the metal overlayers for the oxygen reduction reaction (A perspective on the article, "Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces", by AU Nilekar and M. Mavrikakis). / Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: Surface Science, Vol. 602, No. 14, 2008, p. 2337-2338.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  73. Published

    First principles calculations and experimental insight into methane steam reforming over transition metal catalysts. / Jones, Glenn; Jakobsen, Jon Geest; Shim, Signe Sarah; Kleis, Jesper; Andersson, Martin; Rossmeisl, Jan; Abild-Pedersen, Frank; Bligaard, Thomas; Helveg, Stig; Hinnemann, Berit; Rostrup-Nielsen, Jens R; Chorkendorff, Ib; Sehested, Jens; Nørskov, Jens Kehlet.

    In: Journal of Catalysis, Vol. 259, No. 1, 2008, p. 147-160.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  74. Published

    FUEL 192-The role of structures and reaction pathways in Co-Mo-S type nanocrystals used for the production of ultraclean transportation fuels. / Topsøe, H.; Hinnemann, Berit; Moses, Poul Georg; Lauritsen, J.; Kibsgaard, J.; Besenbacher, Flemming; Topsøe, N. Y.; Helveg, S.; Brorson, M.; Nørskov, Jens Kehlet; Knudsen, K. G.

    In: Abstract of Papers of the American Chemical Society, Vol. 235, 2008, p. 192-FUEL PG 1.

    Publication: Research - peer-review › Conference abstract in journal – Annual report year: 2008

  75. Published

    Heterogeneous Catalysis. / Bligaard, Thomas; Nørskov, Jens Kehlet.

    In: Chemical bonding at surfaces and interfaces. ed. / L.G.M. Pettersson; Jens Kehlet Nørskov. Elsevier, 2008.

    Publication: Research - peer-review › Book chapter – Annual report year: 2008

  76. Published

    Hydrogen evolution on nano-particulate transition metal sulfides. / Bonde, Jacob Lindner; Moses, Poul Georg; Jaramillo, Thomas F.; Nørskov, Jens Kehlet; Chorkendorff, Ib.

    In: Faraday discussions (Online), Vol. 140, 2008, p. 219-231.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  77. Published

    Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylene. / Studt, Felix; Abild-Pedersen, Frank; Bligaard, Thomas; Sørensen, Rasmus Zink; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: Science, Vol. 320, No. 5881, 2008, p. 1320-1322.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  78. Published

    Indirect hydrogen storage in metal ammines. / Vegge, Tejs; Sørensen, Rasmus Zink; Klerke, Asbjørn; Hummelshøj, Jens Strabo; Johannessen, T.; Nørskov, Jens Kehlet; Christensen, C.H.

    In: Solid state hydrogen storage: Materials and chemistry. ed. / G. Walker. British Welding Research Association, 2008. p. 533-568.

    Publication: Research - peer-review › Book chapter – Annual report year: 2008

  79. Published

    Indirect, reversible high-density hydrogen storage in compact metal ammine salts. / Sørensen, Rasmus Zink; Hummelshøj, Jens Strabo; Klerke, Asbjørn; Reves, Jacob Birke; Vegge, Tejs; Nørskov, Jens Kehlet; Christensen, Claus H.

    In: Journal of the American Chemical Society, Vol. 130, No. 27, 2008, p. 8660-8668.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  80. Published

    Modeling the electrified solid-liquid interface. / Rossmeisl, Jan; Skulason, Egill; Björketun, Mårten; Tripkovic, Vladimir; Nørskov, Jens Kehlet.

    In: Chemical Physics Letters, Vol. 466, No. 1-3, 2008, p. 68-71.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  81. Published

    On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene. / Studt, Felix; Abild-Pedersen, Frank; Bligaard, Thomas; Sørensen, Rasmus Zink; Christensen, C.H.; Nørskov, Jens Kehlet.

    In: Angewandte Chemie - International Edition, Vol. 47, No. 48, 2008, p. 9299-9302.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  82. Published

    Oxidation and photo-oxidation of water on TiO2 surface. / Valdes, A.; Qu, Z.W.; Kroes, G.J.; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: The Journal of Physical Chemistry C, Vol. 112, No. 26, 2008, p. 9872-9879.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  83. Published

    Recent density functional studies of hydrodesulfurization catalysts: insight into structure and mechanism. / Hinnemann, Berit; Moses, Poul Georg; Nørskov, Jens Kehlet.

    In: Journal of Physics: Condensed Matter, Vol. 20, No. 6, 2008, p. 064236-064243.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  84. Published

    Recent STM, DFT and HAADF-STEM studies of sulfide-based hydrotreating catalysts: Insight into mechanistic, structural and particle size effects. / Besenbacher, Flemming; Brorson, M.; Clausen, B.S.; Helveg, S.; Hinnemann, Berit; Kibsgaard, J.; Lauritsen, J.V.; Moses, Poul Georg; Nørskov, Jens Kehlet; Topsøe, H.

    In: Catalysis Today, Vol. 130, No. 1, 2008, p. 86-96.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  85. Published

    Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces. / Nørskov, Jens Kehlet; Fernandez Sanchez, Eva; Moses, Poul Georg; Toftelund, Anja; Hansen, Heine Anton; Martinez, Jose Ignacio; Abild-Pedersen, Frank; Kleis, Jesper; Hinnemann, Berit; Rossmeisl, Jan; Pedersen, Thomas Bligaard.

    In: Angewandte Chemie - International Edition, Vol. 47, No. 25, 2008, p. 4683-4686.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  86. Published

    Steady state oxygen reduction and cyclic voltammetry. / Rossmeisl, Jan; Karlberg, Gustav; Jaramillo, Thomas; Nørskov, Jens Kehlet.

    In: Faraday discussions (Online), Vol. 140, 2008, p. 337-346.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  87. Published

    Structure Sensitivity of the Methanation Reaction: H2 induced CO dissociation on nickel surfaces. / Andersson, Martin; Abild-Pedersen, Frank; Remediakis, Ioannis; Pedersen, Thomas Bligaard; Jones, Glenn; Engbæk, Jakob; Lytken, Ole; Horch, Sebastian; Nielsen, Jane Hvolbæk; Sehested, J.; Rostrup-Nielsen, J.R.; Nørskov, Jens Kehlet; Chorkendorff, Ib.

    In: Journal of Catalysis, Vol. 255, No. 1, 2008, p. 6-19.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  88. Published

    Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT. / Hansen, Heine Anton; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: Physical Chemistry Chemical Physics, Vol. 10, No. 25, 2008, p. 3722-3730.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  89. Published

    The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study (vol 248, pg 188, 2007). / Moses, Poul Georg; Hinnemann, Berit; Topsøe, Henrik; Nørskov, Jens Kehlet.

    In: Journal of Catalysis, Vol. 260, No. 1, 2008, p. 202-203.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  90. Published

    The nature of the active site in heterogeneous metal catalysis. / Nørskov, Jens Kehlet; Bligaard, Thomas; Larsen, Britt Hvolbæk; Abild-Pedersen, Frank; Chorkendorff, Ib; Christensen, Claus H.

    In: Chemical Society Reviews, Vol. 37, No. 10, 2008, p. 2163-2171.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  91. Published

    Trends in the catalytic CO oxidation activity of nanoparticles. / Nørskov, Jens Kehlet; Falsig, Hanne; Larsen, Britt Hvolbæk; Kristensen, Iben Sig; Jiang, Tao; Pedersen, Thomas Bligaard; Christensen, Claus H.

    In: Angewandte Chemie - International Edition, Vol. 47, No. 26, 2008, p. 4835-4839.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  92. Published

    Understanding Heterogeneous Catalysis from the Fundamentals. / Bligaard, Thomas; Nørskov, Jens Kehlet; Lundqvist, Bengt.

    In: Handbook of Surface Science. ed. / E. Hasselbrink; Bengt Lundqvist. Vol. Volume 3 Elsevier Science, 2008.

    Publication: Research - peer-review › Book chapter – Annual report year: 2008

  93. Published

    Using scaling relations to understand trends in the catalytic activity of transition metals. / Jones, Glenn; Pedersen, Thomas Bligaard; Abild-Pedersen, Frank; Nørskov, Jens Kehlet.

    In: Journal of Physics: Condensed Matter, Vol. 20, No. 6, 2008, p. 064239.

    Publication: Research - peer-review › Journal article – Annual report year: 2008

  94. 2007
  95. Published

    Catalytic activity of Au nanoparticles. / Larsen, Britt Hvolbæk; Janssens, Ton V.W.; Clausen, Bjerne; Falsig, Hanne; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: Nano Today, Vol. 2, No. 4, 2007, p. 14-18.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

  96. Published

    CO methanation over supported bimetallic Ni-Fe catalysts: From computational studies towards catalyst optimization. / Kustov, Arkadii; Frey, Anne Mette; Larsen, Kasper Emil; Johannessen, Tue; Nørskov, Jens Kehlet; Christensen, Claus H.

    In: Applied Catalysis A: General, Vol. 320, 2007, p. 98-104.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

  97. Published

    Comparing Electrochemical and Biological Water Splitting. / Rossmeisl, Jan; Dimitrievski, Kristian; Siegbahn, P.; Nørskov, Jens Kehlet.

    In: Journal of Physical Chemistry Part C: The Nanomaterials and Interfaces, Vol. 111, No. 51, 2007, p. 18821-18823.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

  98. Published

    Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles. / Karlberg, Gustav; Jaramillo, Thomas; Skulason, Egill; Rossmeisl, Jan; Bligaard, Thomas; Nørskov, Jens Kehlet.

    In: Physical Review Letters, Vol. 99, No. 12, 2007, p. 126101.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

  99. Published

    Cyclic Voltammograms from First Principles. / Karlberg, Gustav; Jaramillo, Thomas; Skulason, Egill; Rossmeisl, Jan; Bligaard, Thomas; Nørskov, Jens Kehlet.

    In: E C S Transactions, Vol. 11, No. 1, 2007, p. 759-768.

    Publication: Research - peer-review › Conference article – Annual report year: 2007

  100. Published

    Cyclic Voltammograms From First Principles. / Karlberg, Gustav; Jaramillo, Thomas; Skulason, Egill; Rossmeisl, Jan; Bligaard, Thomas; Nørskov, Jens Kehlet.

    In: Meeting Abstracts - Electrochemical Society. Electrochemical Society, Incorporated, 2007. p. Abstract 527.

    Publication: Research - peer-review › Conference abstract in proceedings – Annual report year: 2007

  101. Published

    Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode. / Skulason, Egill; Karlberg, Gustav; Rossmeisl, Jan; Pedersen, Thomas Bligaard; Greeley, Jeffrey Philip; Jonsson, Hannes; Nørskov, Jens Kehlet.

    In: Physical Chemistry Chemical Physics, Vol. 9, 2007, p. 3241.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

  102. Published

    Direct NO decomposition over stepped transition-metal surfaces. / Falsig, Hanne; Bligaard, Thomas; Christensen, Claus H.; Nørskov, Jens Kehlet.

    In: Pure and Applied Chemistry, Vol. 79, No. 11, 2007, p. 1895-1903.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

  103. Published

    Discovery of technical methanation catalysts based on computational screening. / Sehested, Jens; Larsen, Kasper Emil; Kustov, Arkadii; Frey, Anne Mette; Johannessen, Tue; Bligaard, Thomas; Andersson, Martin; Nørskov, Jens Kehlet; Christensen, Claus H.

    In: Topics in Catalysis, Vol. 45, No. 1-4, 2007, p. 9-13.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

  104. Published

    Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations. / Greeley, Jeffrey Philip; Nørskov, Jens Kehlet.

    In: Electrochimica Acta, Vol. 52, No. 19, 2007, p. 5829-5836.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

  105. Published

    Electrolysis of water on oxide surfaces. / Rossmeisl, Jan; Qu, Z.-W.; Zhu, H.; Kroes, G.-J.; Nørskov, Jens Kehlet.

    In: Journal of Electroanalytical Chemistry, Vol. 607, 2007, p. 83.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

  106. Published

    Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory. / Karlberg, Gustav; Rossmeisl, Jan; Nørskov, Jens Kehlet.

    In: Physical Chemistry Chemical Physics, Vol. 9, 2007, p. 5158.

    Publication: Research - peer-review › Journal article – Annual report year: 2007

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