Technical University of Denmark, Department of Physics (DTU)

Principal investigator: 
Jens Nørskov

Research

The goal of the research of the Center for Atomic-scale Materials Physics (CAMP), DTU is to understand the properties of solids, liquids and molecules on the basis of a quantum description of matter. The research involves method development within density functional theory [111, 112] and applications to an understanding of a range of phenomena including surface reactivity [73, 113], heterogeneous catalysis [114, 115], enzyme function [116], intermolecular interactions in proteins [117], electrochemistry [118], and hydrogen storage. The long-term goal of the research in the center is to develop theoretical methods and concepts that will allow theory-based design of new functional materials and processes [119].

Facilities and infrastructure

The group develops its own software (for instance, the DFT code DACAPO), which is made available on the Internet under an Open Source license. The group has its own 5.1 TFlops Linux cluster financed by the Danish Center for Scientific Computing (DCSC) and has a well-developed infrastructure financed by DTU for computer management and software development: Dr. O.H. Nielsen, Dr. L.B. Hansen, and Dr. J.J. Mortensen.

Training and tutoring capacity

Nørskov has extensive experience with supervising and tutoring ESRs and ERs, and teaches several courses at the MSc/PhD level that will be useful for the ESR and ER in his group (such as "Electronic Structure methods in Physics, Chemistry and Biology"). The DTU is an ideal environment for research on hydrogen, with theoretical and experimental research activities in hydrogen storage and fuel cells. DTU's interdisciplinary Nanotechnology Center has as one of its focus areas "Energy technology", and DTU has a new BSc and MSc physics curriculum in "Physics and Nanotechnology" with extensive activities in energy technology. The presence of several post-docs and Ph.D. students in the CAMP group already performing research on production and storage of hydrogen will facilitate transfer of knowledge to the ESR and ER who will work in the group.

Experience with international collaboration

Nørskov is a member of the Research Training Network "Predicting catalysis" in which Kroes, Clary, and Jónsson are partners, and which will end in June 2006. Of the current PIs, Nørskov collaborates and has publications with Kroes [73], Jónsson [118], Clary, and Kasemo. Nørskov is also a member of several other EU networks and of an Integrated Project on Hydrogen Storage (NESSHY).

Key publications

  • K. Honkala, A. Hellman, I. N. Remediakis, A. Logadottir, A. Carlsson, S. Dahl, C.H. Christensen, and J.K. Nørskov, Science 307, 555 (2005).
  • J.K. Nørskov, T. Bligaard, A. Logadottir, S. Bahn, L.B. Hansen, M. Bollinger, H. Bengaard, B. Hammer, Z. Sljivancanin, M. Mavrikakis, Y. Xu, S. Dahl, and C.J.H. Jacobsen, J. Catal. 209, 275 (2002).
  • B. Hinnemann, P.G. Moses, J. Bonde, K.P. Jørgensen, J.H. Nielsen, S. Horch, I. Chorkendorff, and J.K. Nørskov, J. Am. Chem. Soc., 127, 5308 (2005).


References

35. C.H. Christensen, R.Z. Sørensen, T. Johannessen, U.J. Quade, K. Honkala, T.D. Elmøe, R. Køhler, and J.K. Nørskov, J. Mater. Chem. 15, 4106 (2005).
73. C. Díaz, J.K. Vincent, G.P. Krishnamohan, R.A. Olsen, K. Honkala, J.K. Nørskov, and G.J. Kroes, Phys.Rev.Lett. in press (2006).
111. B. Hammer, L.B. Hansen, and J.K. Nørskov, Phys.Rev.B. 59, 7413 (1999).
112. J.J. Mortensen, K. Kaasbjerg, S.L. Frederiksen, J.K. Nørskov, J.P. Sethna, and K.W. Jacobsen, Phys. Rev. Lett. 95, 216401 (2005).
113. R.T. Vang, K. Honkala, S. Dahl, E.K. Vestergaard, J. Schnadt, E. Lægsgaard, B.S. Clausen, J.K. Nørskov, and F. Besenbacher, Nature Mater. 4, 160 (2005).
114. K. Honkala, A. Hellman, I.N. Remediakis, A. Logadottir, A. Carlsson, S. Dahl, C.H. Cristensen, and J.K. Nørskov, Science 307, 555 (2005).
115. J.K. Nørskov, T. Bligaard, A. Logadottir, S. Bahn, L.B. Hansen, M. Bollinger, H. Bengaard, B. Hammer, Z. Sljivancanin, M. Mavrikakis, Y. Xu, S. Dahl, and C.J.H. Jacobsen, J. Catal. 209, 275 (2002).
116. B. Hinnemann and J.K. Nørskov, J. Am. Chem. Soc. 126, 3920 (2004).
117. J. Rossmeisl, J.K. Nørskov, and K.W. Jacobsen, J. Am. Chem. Soc. 126, 13140 (2004).
118. J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, and H. Jonsson, J.Phys.Chem.B 108, 17886 (2004).
119. F. Besenbacher, I. Chorkendorff, B.S. Clausen, B. Hammer, A.M. Molenbroek, J.K. Nørskov, and I. Stensgaard, Science 279, 1913 (1998).

11/11/2010