Atomic scale modelling and materials

  1. 2016
  2. Published

    Capturing metal-support interactions in situ during the reduction of a Re promoted Co/γ-Al2O3 catalyst. / Tsakoumis, N. E.; Johnsen, Rune E.; van Beek, W.; Rønning, M.; Rytter, E.; . Holmen, A.

    In: Chemical Communications, Vol. 52, No. 15, 2016, p. 3239-3242.

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

  3. Published

    Classical molecular dynamics and quantum abs-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous Silicon. / Bhowmik, Arghya; Malik, R.; Prakash, S.; Sarkar, Tanmay ; Bharadwaj, Mridula Dixit ; Aich, S.; Ghosh, Sourov.

    In: Journal of Alloys and Compounds, Vol. 665, 2016, p. 165–172.

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

  4. Published

    Complex hydrides as room-temperature solid electrolytes for rechargeable batteries. / Jongh, P. E. de ; Blanchard, D.; Matsuo, M.; Udovic, T. J. ; Orimo, S.

    In: Applied Physics A, Vol. 122, No. 3, 251, 2016.

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

  5. Published

    Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics. / de Oteyza, Dimas G.; García Lastra, Juan Maria; Toma, Francesca M.; Borghetti, Patrizia; Floreano, Luca; Verdini, Alberto; Cossaro, Albano; Pho, Toan V.; Wudl, Fred; Ortega, J. Enrique.

    In: Journal of Physical Chemistry Letters, Vol. 7, No. 1, 2016, p. 90-95.

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

  6. Published

    Elastic Properties of the Solid Electrolyte Li7La3Zr2O12 (LLZO). / Yu, Seungho; Schmidt, Robert D. ; Garcia-Mendez, Regina; Herbert, Erik; J. Dudney, Nancy; B. Wolfenstine, Jeffrey; Sakamoto, Jeff; Siegel, Donald Jason.

    In: Chemistry of Materials, Vol. 28, 2016, p. 197-206.

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

  7. Published
  8. 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

  9. E-pub ahead of print

    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

  10. Published
  11. 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

  12. 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

  13. Published

    Theoretical Limiting Potentials in Mg/O2 Batteries. / Smith, Jeffrey G.; Naruse, Junichi; Hiramatsu, Hidehiko; Siegel, Donald Jason.

    In: Chemistry of Materials, Vol. 28, No. 5, 2016, p. 1390-1401.

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

  14. Published
  15. 2015
  16. Published

    Accelerated DFT-Based Design of Materials for Ammonia Storage. / Jensen, Peter Bjerre; Bialy, Agata ; Blanchard, Didier; Lysgaard, Steen; Reumert, Alexander K. ; Quaade, Ulrich J.; Vegge, Tejs.

    In: Chemistry of Materials, Vol. 27, No. 13, 2015, p. 4552–4561.

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

  17. Published
  18. Published
  19. Published

    Analysis of the Interphase on Carbon Black Formed in High Voltage Batteries. / Younesi, Reza; Christiansen, Ane Sælland; Scipioni, Roberto; Ngo, Duc-The; Simonsen, Søren Bredmose; Edström, Kristina; Hjelm, Johan; Norby, Poul.

    2015. Abstract from Nordic Battery Conference 2015, Trondheim, Norway.

    Publication: Research - peer-reviewConference abstract for conference – Annual report year: 2015

  20. Published

    An Electrochemical Impedance Spectroscopy Investigation of the Overpotentials in Li−O2 Batteries. / Højberg, Jonathan; McCloskey, Bryan D. ; Hjelm, Johan; Vegge, Tejs; Johansen, Keld; Norby, Poul; Luntz, Alan C. .

    In: A C S Applied Materials and Interfaces, Vol. 7, No. 7, 2015, p. 4039−4047.

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

  21. Published

    Capillary based Li-air batteries for in situ synchrotron X-ray powder diffraction studies. / Storm, Mie Møller; Johnsen, Rune E.; Younesi, Reza; Norby, Poul.

    In: Journal of Materials Chemistry A, Vol. 3, No. 6, 2015, p. 3113-3119.

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

  22. Published
  23. Published

    Comparison Study of YBa2Cu3O7-x Films Deposited by Using Various Carboxylate Solutions. / Yue, Zhao; Torres, P.; Norby, Poul; Wulff, Anders Christian; Grivel, Jean-Claude.

    In: IEEE Transactions on Applied Superconductivity, Vol. 25, No. 3, 2015, p. 6600204.

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

  24. Published

    Computational Analysis and Design of New Materials for Metal-Air Batteries. / Mekonnen, Yedilfana Setarge; Vegge, Tejs (Supervisor); García Lastra, Juan Maria (Supervisor); Hummelshøj, Jens Strabo.

    DTU Energy, 2015. 143 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2015

  25. Published

    Computational thermodynamics in electric current metallurgy. / Bhowmik, Arghya; Qin, R.S. .

    In: Materials Science and Technology, Vol. 31, No. 13a, 2015, p. 1560-1563.

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

  26. Published
  27. Published
  28. Published

    Degradation Studies on LiFePO4 cathode. / Scipioni, Roberto; Jørgensen, Peter Stanley; Hjelm, Johan; Norby, Poul; Rasmussen, Claus Nygaard; Jensen, Søren Højgaard.

    In: E C S Transactions, Vol. 64, No. 22, 2015, p. 97-106.

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

  29. Published

    Depth profiling the solid electrolyte interphase on lithium titanate (Li4Ti5O12) using synchrotron-based photoelectron spectroscopy. / Nordh, Tim; Younesi, Reza; Brandell, Daniel; Edström, Kristina.

    In: Journal of Power Sources, Vol. 294, 2015, p. 173-179.

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

  30. Published

    Design of two-photon molecular tandem architectures for solar cells by ab initio theory. / Ørnsø, Kristian Baruël; García Lastra, Juan Maria; De La Torre, Gema; Rubio, Angel; Thygesen, Kristian Sommer.

    In: Chemical Science, Vol. 6, 2015, p. 3018-3025.

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

  31. Published

    Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Study. / Hu, Qiang; Colmenares Rausseo, Luis César ; Martinez, Umberto ; Dahl, Paul Inge ; García Lastra, Juan Maria; Vullum, Per Erik ; Svenum, Ingeborg-Helene ; Vegge, Tejs.

    In: A C S Applied Materials and Interfaces, Vol. 7, No. 50, 2015, p. 27782–27795.

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

  32. Published
  33. Published
  34. Published

    Functional Analysis of Battery Management Systems using Multi-Cell HIL Simulator. / Barreras, Jorge Varela; Swierczynski, Maciej Jozef; Schaltz, Erik; Andreasen, Søren Juhl; Fleischer, Christian; Sauer, Dirk Uwe; Christensen, Andreas Elkjær.

    Proceedings of the 2015 Tenth International Conference on Ecological Vehicles and Renewable Energies (EVER). IEEE, 2015.

    Publication: Research - peer-reviewArticle in proceedings – Annual report year: 2015

  35. Published

    Fundamental mechanisms in Li-air battery electrochemistry. / Højberg, Jonathan; Vegge, Tejs (Supervisor); Norby, Poul (Supervisor); Johansen, Keld (Supervisor).

    DTU Energy, 2015. 199 p.

    Publication: ResearchPh.D. thesis – Annual report year: 2015

  36. Published

    Growth of Highly Epitaxial YBa2Cu3O7-δ Films from a Simple Propionate-Based Solution. / Yue, Zhao; Torres, Pol; Tang, Xiao; Norby, Poul; Grivel, Jean-Claude.

    In: Inorganic Chemistry, Vol. 54, No. 21, 2015, p. 10232−10238.

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

  37. Published

    Identifying Activity Descriptors for CO2 Electro-Reduction to Methanol on Rutile (110) Surfaces. / Bhowmik, Arghya; Hansen, Heine Anton; Vegge, Tejs.

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 32, 1859, 2015.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  38. Published

    Identifying systematic DFT errors in catalytic reactions. / Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs.

    In: Catalysis Science & Technology, Vol. 5, No. 11, 2015, p. 4946-4949.

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

  39. Published

    Identifying the Discharge Product and Reaction Pathway for a Secondary Mg/O-2 Battery. / Vardar, Gulin; Nelson, Emily G.; Smith, Jeffrey G.; Naruse, Junichi; Hiramatsu, Hidehiko; Bartlett, Bart M.; Sleightholme, Alice E. S.; Siegel, Donald J.; Monroe, Charles W.

    In: Chemistry of Materials, Vol. 27, No. 22, 2015, p. 7564-7568.

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

  40. Published

    Impedance-Based Battery Management for Metal-O2 Systems. / Christensen, Andreas Elkjær; Højberg, Jonathan; Norby, Poul; Vegge, Tejs.

    In: Electrochemical Society. Journal, Vol. 162, No. 10, 2015, p. A2075-A2079.

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

  41. Published

    Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries. / Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs.

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 31, 1781, 2015.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  42. Published

    In Situ High Resolution Synchrotron X-Ray Powder Diffraction Studies of Lithium Batteries. / Amri, Mahrez; Fitch, Andy; Norby, Poul.

    In: Electrochemical Society. Meeting Abstracts (Online), Vol. MA2015-01, No. 2, 2015, p. 646.

    Publication: Research - peer-reviewConference abstract in journal – Annual report year: 2015

  43. Published
  44. Published
  45. Published

    In Situ X‐Ray Diffraction Studies on Structural Changes of a P2 Layered Material during Electrochemical Desodiation/Sodiation. / Jung, Young Hwa; Christiansen, Ane Sælland; Johnsen, Rune E.; Norby, Poul; Kim, Do Kyung.

    In: Advanced Functional Materials, Vol. 25, No. 21, 2015, p. 3227-3237.

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

  46. Published
  47. Published
  48. Published

    Lithium salts for advanced lithium batteries: Li–metal, Li–O2, and Li–S. / Younesi, Reza; Veith, Gabriel M. ; Johansson, Patrik ; Edström, Kristina; Vegge, Tejs.

    In: Energy & Environmental Science, No. 8, 2015, p. 1905-1922.

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

  49. Published
  50. Published
  51. Published

    Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2. / Karamad, Mohammadreza; Hansen, Heine Anton; Rossmeisl, Jan; Nørskov, Jens K.

    In: A C S Catalysis, Vol. 5, 2015, p. 4075−4081.

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

  52. Published

    Nanoconfined LiBH4 as a Fast Lithium Ion Conductor. / Blanchard, Didier; Nale, Angeloclaudio ; Sveinbjörnsson, Dadi Þorsteinn; Eggenhuisen, Tamara M. ; Verkuijlen, Margriet H. W. ; Suwarno, Dr.; Vegge, Tejs; Kentgens, Arno P. M. ; Jongh, Petra E. de .

    In: Advanced Functional Materials, Vol. 25, No. 2, 2015, p. 184–192.

    Publication: Research - peer-reviewJournal article – Annual report year: 2014

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