Atomic scale modelling and materials

  1. 2016
  2. Published

    Electroreduction of N2 to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr, and V – A DFT guide for experiments. / Abghoui, Younes ; Garden, Anna L. ; Howalt, Jakob Geelmuyden; Vegge, Tejs; Skúlason, Egill.

    In: A C S Catalysis, Vol. 6, 2016, p. 635–646.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  3. Published
  4. Published

    Interface-Induced Renormalization of Electrolyte Energy Levels in Magnesium Batteries. / Kumar, Nitin; Siegel, Donald J.

    In: Journal of Physical Chemistry Letters, Vol. 7, 2016, p. 874-881.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  5. Published
  6. E-pub ahead of print

    Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103. / Callini, Elsa ; Aguey-Zinsou, Kondo-Francois; Ahuja, Rajeev; Ares, José Ramon Ares; Bals, Sara ; Biliskov, Nikola ; Chakraborty, Sudip ; Charalambopoulou, Georgia ; Chaudhary, Anna-Lisa ; Cuevas, Fermin ; Dam, Bernard ; Jongh, Petra E. de ; Dornheim, Martin; Filinchuk, Yaroslav; Novakovic, Jasmina Grbovic ; Hirscher, Michael ; Jensen, Torben R.; Jensen, Peter Bjerre; Novakovic, Nikola ; Lai, Qiwen ; Leardini, Fabrice ; Gattia, Daniele Mirabile; Pasquini, Luca ; Steriotis, Theodore ; Turner, Stuart ; Vegge, Tejs; Züttel, Andreas; Montone, Amelia .

    In: International Journal of Hydrogen Energy, 2016.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  7. Published

    Oxygen Reduction Reaction on Pt Overlayers Deposited onto a Gold Film: Ligand, Strain, and Ensemble Effect. / Deng, Yu-Jia; Tripkovic, Vladimir; Rossmeisl, Jan; Arenz, Matthias.

    In: A C S Catalysis, Vol. 6, No. 2, 2016, p. 671-676.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  8. Published
  9. Published

    Stability and Polaronic Motion of Self-Trapped Holes in Silver Halides : Insight through DFT plus U Calculations. / Loftager, Simon; Garcia-Fernandez, P.; Aramburu, J. A.; Moreno, M.; García Lastra, Juan Maria.

    In: Journal of Physical Chemistry C, Vol. 120, No. 16, 2016, p. 8509-8524.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  10. Published

    Stability of MOF-5 in a hydrogen gas environment containing fueling station impurities. / Ming, Yang; Purewal, Justin ; Yang, Jun; Xu, Chunchuan; Veensta, Mike ; Gaab, Manuela; Müller, Ulrich ; Siegel, Donald Jason.

    In: International Journal of Hydrogen Energy, Vol. 41, No. 22, 2016, p. 9374–9382.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  11. Published

    Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid. / Yoo, J.S.; Christensen, Rune; Vegge, Tejs; Nørskov, J.K.; Studt, F.

    In: ChemSusChem (Print), Vol. 9, 2016, p. 358 – 363.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

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