Theoretical atomic scale design

  1. 2012
  2. Published
  3. 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-reviewJournal article – Annual report year: 2012

  4. Published

    Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111). / Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan; Jaramillo, Thomas Francisco; Pitsch, Heinz; Nørskov, Jens K.

    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 116, No. 7, 2012, p. 4698-4704.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  5. Published

    Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory. / Valdes, Alvaro; Brillet, Jeremie; Graetzel, Michael; Gudmundsdottir, Hildur; Hansen, Heine Anton; Jonsson, Hannes; Kluepfel, Peter; Kroes, Geert-Jan; Le Formal, Florian; Man, Isabela Costinela; Martins, Rafael S.; Norskov, Jens K.; Rossmeisl, Jan; Sivula, Kevin; Vojvodic, Aleksandra; Zäch, Michael.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 1, 2012, p. 49-70.

    Publication: Research - peer-reviewJournal article – Annual report year: 2011

  6. Published
  7. Published

    Study of the "Fast SCR" -like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3. / Doronkin, Dmitry E.; Fogel, Sebastian; Tamm, Stefanie; Olsson, Louise; Khan, Tuhin Suvra; Bligaard, Thomas; Gabrielsson, Pär; Dahl, Søren.

    In: Applied Catalysis B: Environmental, Vol. 113-114, 2012, p. 228-236.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  8. Published

    Sulfur poisoning and regeneration of the Ag/γ-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia. / Doronkin, Dmitry E.; Khan, Tuhin Suvra; Bligaard, Thomas; Fogel, Sebastian; Gabrielsson, Pär; Dahl, Søren.

    In: Applied Catalysis B: Environmental, Vol. 117-118, 2012, p. 49-58.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  9. Published

    Surface Disordered Ge–Si Core–Shell Nanowires as Efficient Thermoelectric Materials. / Markussen, Troels.

    In: Nano Letters, 2012.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  10. Published

    The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy. / Bork, Nicolai Christian; Eurenius, K. E. J.; Rossmeisl, Jan; Knee, C. S.; Vegge, Tejs.

    In: Journal of Applied Physics, Vol. 112, No. 3, 2012, p. 033705.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

  11. Published

    The Computational Materials Repository. / Landis, David D.; Hummelshøj, Jens S.; Nestorov, Svetlozar; Greeley, Jeff; Dulak, Marcin; Bligaard, Thomas; Nørskov, Jens K.; Jacobsen, Karsten W.

    In: Computing in Science & Engineering, Vol. 14, No. 6, 2012, p. 51-57.

    Publication: Research - peer-reviewJournal article – Annual report year: 2012

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