People

This STVF Research Framework Program sets up collaboration between the following research groups:

Faculty

Professor (Program coordinator, P.I.)

Associate professor  (Framework secretary)

Associate professor (P.I.)

Business development

Post. Docs.

Ph.D. students

Department of Chemistry, Technical University of Denmark

Ph.D. students

Framework Publications

1. F. Abild-Pedersen, J. Greeley, and J. K. Nørskov:Understanding the Effect of Steps, Strain, Poisons, and Alloying: Methane Activation on Ni surfaces, Catal. Lett. 105, 9 (2005).  
2. F. Abild-Pedersen, O. Lytken, J. Engbæk, G. Nielsen, I. Chorkendorff, and J.K. Nørskov: Methane activation on Ni(111): Effects of poisons and step defects, Surf. Sci. 590, 127 (2005).  
3. J. Greeley and J.K. Nørskov: A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys, Surf. Sci. 592, 104 (2005).  
4. F. Abild-Pedersen, J.K. Nørskov, J.R. Rostrup-Nielsen, J. Sehested, and S. Helveg: Mechanisms for Catalytic Carbon Nanofiber Growth Studied by Ab Initio Density Functional Theory Calculations, Phys. Rev. B 73, 115419 (2006).  
5. M.P. Andersson, T. Bligaard, A. Kustov, K.E. Larsen, J. Greeley, T. Johannessen, C.H. Christensen, and J.K. Nørskov: Pareto-optimal methanation catalysts, J. Catal. 239, 501 (2006).  
6. B. Hinnemann and J.K. Nørskov: Catalysis by enzymes: The biological ammonia synthesis, Top. Catal. 37, 55 (2006).  
7. M.Y. Kustova, A. Kustov, S.E. Christiansen, K.T. Leth, S.B. Rasmussen, and C.H. Christensen: Cu-ZSM-5, Cu-ZSM-11, and Cu-ZSM-12 Catalysts for Direct NO Decomposition, Catal. Comm. 7, 705 (2006).
8. Hellman, E.J. Baerends, M. Biczysko, T. Bligaard, C.H. Christensen, D.C. Clary, S. Dahl, R. van Harrevelt, K. Honkala, H. Jonsson, G.J. Kroes, M. Luppi, U. Manthe, J.K. Nørskov, R.A. Olsen, J. Rossmeisl, E. Skulason, C.S. Tautermann, A.J.C. Varandas, and J.K. Vincent: Predicting catalysis: Understanding ammonia synthesis from first-principles calculations, J. Phys. Chem. B 110, 17719 (2006).
9. M.Y. Kustova, S.B. Rasmussen, A.L. Kustov, and C.H. Christensen: Direct NO decomposition over conventional and mesoporous Cu-ZSM-5 and Cu-ZSM-11 catalysts: improved performance with hierarchical zeolites, Appl. Catal. B: Environmental 67, 60 (2006).
10. A. Hellman, K. Honkala, I.N. Remediakis, A. Logadottir, A. Carlsson, S. Dahl, C.H. Christensen, J.K. Nørskov: Insights into ammonia synthesis from first-principles, Surf. Sci. 600, 4264 (2006).
11. T. Bligaard, M.P. Andersson, K.W. Jacobsen, H.L. Skriver, C.H. Christensen, and J.K. Nørskov: Computational materials design from first principles, MRS Bulletin 31, 986 (2006).
12. A.L. Kustov, A.M. Frey, K.E. Larsen, T. Johannessen, J.K. Nørskov, and C.H. Christensen: CO methanation over supported bimetallic Ni-Fe catalysts: From computational studies towards catalyst optimization, Appl. Catal. A: General 320, 98 (2007).  
13. M.P. Andersson and F. Abild-Pedersen: Carbide induced reconstruction of monatomic steps on Ni(111) - a density functional study, Surf. Sci. 601, 649 (2007).
14. F. Abild-Pedersen and M.P. Andersson: CO adsorption energies on transition metals with correction for high coordination adsorption sites - a density functional study, Surf. Sci. 601, 1747 (2007).  
15. T. Bligaard and J.K. Nørskov: Ligand effects in heterogeneous catalysis and electrochemistry, Electrochim. Acta 52, 5512 (2007).
16. F. Abild-Pedersen, J. Greeley, F. Studt, J. Rossmeisl, T.R. Munter, P.G. Moses, E. Skulason, T. Bligaard, and J.K. Nørskov: Scaling properties of adsorption energies for hydrogen-containing molecules on transition metal surfaces, Phys. Rev. Lett. 99, 016105 (2007).
17. T.V.W. Janssens, B.S. Clausen, B.H. Larsen, H. Falsig, C.H. Christensen, T. Bligaard, and J.K. Nørskov: Insights into the Reactivity of Supported Au Nanoparticles: Combining Theory and Experiments, Top. Catal. 44, 15 (2007).  
18. J. Sehested, K.E. Larsen, A.L. Kustov, A.M. Frey, T. Johannessen, T. Bligaard, M.P. Andersson, J.K. Nørskov, and C.H. Christensen: Discovery of New Technical Methanation Catalysts Based on Computational Screening, Top. Catal. 45, 9 (2007). 
19. H. Falsig, T. Bligaard, J. Rass-Hansen, A.L. Kustov, C.H. Christensen, and J.K. Nørskov: Trends in catalytic NO decomposition over transition metal surfaces, Top. Catal. 45, 117 (2007)
20. H. Falsig, T. Bligaard, C.H. Christensen, and J.K. Nørskov: Direct NO decomposition over stepped transition metal surfaces, Pure Appl. Chem. 79, 1895 (2007).
21. A.L. Kustov, T.W. Hansen, M. Kustova, C.H. Christensen: Selective Catalytic Reduction of NO by Ammonia Using Mesoporous Fe Containing HZSM-5 and HZSM-12 Zeolite Catalysts: An Option for Automotive Applications, Appl. Catal. B 76, 311 (2007).  
22. A.L. Kustov, K. Egeblad, M. Kustova, T.W. Hansen, and C.H. Christensen: Mesoporous Fe-Containing ZSM-5 Zeolite Single Crystal Catalysts for Selective Catalytic Reduction of Nitric Oxide by ammonia, Top. Catal. 45, 159 (2007).  
23. S. Helveg, W.X. Li, N.C. Bartelt, S. Horch, E. Lægsgaard, B. Hammer, F. Besenbacher: Role of surface elastic relaxations in an O-induced nanopattern on Pt(110)-(1 x 2), Phys. Rev. Lett. 98, 115501 (2007).
24. T.F. Jaramillo, K.P. Jørgensen, J. Bonde, J.H. Nielsen, S. Horch, and I. Chorkendorff: Identification of Active Edge Sites for Electrochemical H2 Evolution from MoS2 Nanocatalysts, Science 317, 100 (2007).
25. G. Jones, T. Bligaard, F. Abild-Pedersen, and J.K. Nørskov: Using scaling relations to understand trends in the catalytic activity of transition metals, J. Phys.: Cond. Mat. 20, 064239 (2008).  
26. M.P. Andersson, F. Abild-Pedersen, I. Remediakis, T. Bligaard, G. Jones, J. Engbæk, O. Lytken, S. Horch, J.H. Nielsen, J. Sehested, J.R. Rostrup-Nielsen, J.K. Nørskov, and I. Chorkendorff: Structure Sensitivity of the Methanation Reaction: H2 induced CO dissociation on nickel surfaces, J. Catal. 255, 6 (2008).       
27. J.K. Nørskov, T. Bligaard, B. Hvolbæk, F. Abild-Pedersen, I. Chorkendorff, and C.H. Christensen: The nature of the active site in heterogeneous metal catalysis, Chem. Soc. Rev. 37, 2163 (2008)