Tejs Vegge



Address:

Materials Research Division
Risø DTU, National Laboratory for Sustainable Energy
Technical University of Denmark
DK-4000 Roskilde, Denmark
Email: teve-at-risoe.dtu.dk
Phone: +45 4677 5818 and Fax: +45 4677 5758

Assosiated member of: Center of Atomic-scale Materials Design (CAMD) 

• CV

  Publication list

  Presentations

Group members

Vacancies (PhD position available)

Recent Publications

Battery materials:

• J. Chen, J.S. Hummelshoj, K. Thygesen, J.S.G. Myrdal, J.K. Norskov and T. Vegge:
  The role of transition metals interfaces on the electronic transport in lithium-air batteries
  Catalysis Today 165, 2 (2011)
• J.S. Hummelshoj, J. Blomqvist, S. Datta, T. Vegge, J. Rossmeisl, K. Thygesen, A.C. Luntz, K.W. Jacobsen and J.K. Norskov
  Communication: Elementary oxygen electrode reactions in the aprotic Li-air battery
  J. Chem. Phys. 132, 071101 (2010)
• H. Oguchi, M. Matsuo, J.S. Hummelshøj, T. Vegge, J.K. Nørskov, T. Sato, Y. Miura, H. Takamura, H. Maekawa and S. Orimo:
  Experimental and computational studies on structural transitions in the LiBH4-LiI pseudobinary system
  Appl. Phys. Lett. 94, 141912 (2009)

Computational materials design:

• N. Bork, N. Bonanos, J. Rossmeisl and T. Vegge:
  Simple descriptors for proton conducting perovskites from DFT
  Phys. Rev. B 82, 014103 (2010)
• J.S. Hummelshøj, D. Landis,..., J.K. Nørskov and T. Vegge (108 co-authors):
  DFT based screening of ternary alkali-transition metal borohydrides - a computational materials design project
  J. Chem. Phys. 131, 014101 (2009) - Journal Cover and most downloaded paper July 2009
• J. Voss, J.S. Hummelshøj, Z. Lodziana and T. Vegge:
  Strucutral stability and decomposition of Mg(BH4)2 isomorphs - an ab initio free energy study
  J. Phys: Condensed Matter 21, Fast Track Communication, 012203, (2009) - selected as an IOP Select article
• J. Voss and T. Vegge:
  Gamma-point lattice free energies estimates from O(1) force calculations
  J. Chem. Phys. 128, 184708 (2008)

Hydrogen storage and membranes:

• A.J. Churchard et al.:
  A multifaceted approach to the hydrogen storage problem
  Phys. Chem. Chem. Phys. 13, 16955 (2011). Most downloaded PCCP paper, September 2011
• N. Bork, N. Bonanos, J. Rossmeisl and T. Vegge:
  Thermodynamic and kinetic properties of hydrogen defect pairs in SrTiO3 from density functional theory
  Phys. Chem. Chem. Phys. 13, 15256 (2011)
• N. Bork, N. Bonanos, J. Rossmeisl and T. Vegge:
  Ab initio charge analysis of pure and hydrogenated perovskites
  J. Appl. Phys. 109, 033702 (2011)
• D. Blanchard, D. Riktor, J.B. Maronsson, H.S. Jacobsen, J. Kehres, D. Sveinbjornsson, E. Gil Bardaji, A. Leon, F. Juranyi, J. Wuttke, B.C. Hauback, M. Fichtner and T. Vegge:
  Hydrogen rotational and translational diffusion in calcium borohydride from quasielastic neutron scattering and DFT
  J. Phys. Chem. C 114, 20249 (2010)
• D. Blanchard, Q. Shi, C. Boothroyd, and T. Vegge:
  Reversibility of Al/Ti modified LiBH4,
  J. Phys. Chem. C 111 14059 (2009)
• X. Yu, Q. Shi, T. Vegge, D. Grant and G. Walker:
  Hydrogen storage in lithium borohydride/conventional metal hydride composites based on a mutual catalysis,
  Scripta Mater. 61, 359 (2009)
• Q. Shi, X. Yu, R. Feidenhans'l and T. Vegge:
  Destabilized LiBH4 - NaAlH4 mixtures doped with titanium based catalysts,
  J. Phys. Chem. C 112, 18244 (2008)

Ammonia storage and production:

• E. Skulason, T. Bligaard, S. Gudmundsdottir, F. Studt, J. Rossmeisl, F. Abild-Pedersen, T. Vegge, H. Jonsson and J.K. Norskov:
  A theoretical evaluation of possible transition metal electro-catalyst for N2 reduction
  Phys. Chem. Chem. Phys. accepted (2011)
• A. Tekin, J.S.Hummelshoj, D. Sveinbjornsson, H.S. Jacobsen, D. Blanchard, J.K. Norskov and T. Vegge:
  Ammonia dynamics in magnesium ammine from DFT and neutron scattering
  Energy Environ. Sci. 3 448 (2010)
• R.Z. Sørensen, J.S. Hummelshøj, A. Klerke, J.B. Reves, T. Vegge, J.K. Nørskov, and C.H. Christensen:
  Indirect, reversible high-density hydrogen storage in compact metal ammine salts,
  J. Am. Chem. Soc. 130, 16 (2008)
• A. Klerke, C.H. Christensen, J.K. Nørskov and T. Vegge:
  Ammonia for hydrogen storage: challenges and opportunities
  J. Mater. Chem. 18, 2304 (2008) - Feature Article and Journal Cover of the Theme issue: materials chemistry for hydrogen storage and generation.

Book chapters, etc.

• T. Vegge, R.Z. Sørensen, A. Klerke, J.S. Hummelshøj, T. Johannessen, J.K. Nørskov, and C.H. Christensen:
  Indirect hydrogen storage in metal ammines
  in Solid-state hydrogen storage - Materials and chemistry, Walker (Ed.), ISBN 978-1-184569-270-4, p. 533-564 (2008)
• T. Vegge, Q. Shi, J. Voss and K. Lefmann:
  Hydrogen Dynamics in Sodium Alanate - An integrated quasielastic neutron scattering and density functional theory study
  in Energy Materials, Andersen et al. Eds., ISBN 978-87-550-3694-9, p. 179-198 (2008)

Last update April 29, 2010