2007

07-01

M.P. Andersson and F. Abild-Pedersen: Carbide induced reconstruction of monoatomic steps on Ni(111) - a density functional study, Surf. Sci. 601, 649 (2007)

 

07-02

R. Stadler: Fermi level alignment in single molecule junctions and its dependence on interface structure, J. Phys. Conference Series 61, 1097 (2007) 07-03

R. Stadler , S. Kubatkin, and T. Bjørnholm: An ab initio study of a field-induced position change of a C60 molecule adsorbed on a gold tip, Nanotechnology 18, 165501 (2007)

 

07-04      

M. Kiguti, R. Stadler, I.S. Kristensen, D. Djukic, and J. M. van Ruitenbeek: Evidence for a single hydrogen molecule connected by an atomic chain, Phys. Rev. Letters 98, 146802 (2006)

 

07-05

H.S. Jacobsen, H.A. Hansen, J.W. Andreasen, Q. Shi a, A. Andreasen, R. Feidenhans’l, M.M. Nielsen, K. Ståhl, and T. Vegge: Nanoscale structural characterization of Mg(NH3)6Cl2 during NH3 desorption: An in situ small angle X-ray scattering study, Chem. Phys. Letters 441, 255 (2007)

 

07-06

J. Voss, Q. Shi, H.S. Jacobsen, M. Zamponi, K. Lefmann, and T. Vegge: Hydrogen dynamics in Na3AlH6 - a combined density functional theory and quasielastic neutron scattering study, J. Phys. Chem. B 111, 3886 (2007)

07-07

T. R. Jensen, A. Andreasen, T. Vegge, J.W. Andreasen, K. Ståhl, A.S. Pedersen, F. Besenbacher, A. M. Molenbroek, and M.M. Nielsen: Dehydrogenation kinetics of pure and nickel-doped magnesium hydride investigated by in situ time-resolved powder X-ray diffraction, Int. J. Hydrogen Energy 31, 2052 (2006)

 

07-08

T. Vegge: Equilibrium structure and Ti-catalyzed H-2 desorption in NaAlH4 nanoparticles from density functional theory; Phys. Chem. Chem. Phys. 8, 4853 (2006)

 

07-09

M. Johansson, T. Johannessen, J. Hoffmann Jørgensen, and I. Chorkendorff: Design parameters for measurements of local catalytic activity on surfaces, Appl. Surf. Sci. 252, 3673 (2006)

 

07-10

H.A. Hansen, J.L. Olsen, S. Jensen, O. Hansen, and U.J. Quaade: Rate enhancement in microfabricated chemical reactors under fast forced temperature oscillations, Catal. Comm. 7, 272 (2006)

 

07-11

A. Paduraru, A. Kenoufi, N.P. Bailey, J. Schiøtz: An interatomic potential for studying CuZr bulk metallic, Adv. Eng. Mat. 9, 505 (2007)

 

07-12

M.P. Andersson and F. Abild-Pedersen: CO adsorption energies on metals with correction for high coordination adsorption sites - A density functional study, Surf. Sci. 601, 1747 (2007)

 

07-13

F. Abild-Pedersen, J. Greeley, F. Studt, J. Rossmeisl, T. R. Munter, P. G. Moses, E. Skúlason, 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)

 

07-14

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)

 

07-15

J. Greeley and J.K. Nørskov: Large-scale, density functional theory-based screening of alloys for hydrogen evolution, Surf. Sci. 601, 1590 (2007)

 

07-16

C. Ostenfeld, and I. Chorkendorff: Effect of oxygen on the hydrogenation properties of magnesium films, Surf. Sci. 600, 1363 (2006)

 

07-17

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, Topics in Catalysis 45, 117 (2007)

 

07-18

H. Falsig, T. Bligaard, C.H. Christensen, and J.K. Nørskov: Direct NO decomposition over stepped transition-metal surfaces, Pure and Applied Chemistry 79, 1895 (2007)

 

07-19

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 Technical Methanation Catalysts Based on Computational Screening, Topics in Catalysis 45, 9 (2007) 07-20

 

07-20

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, Topics in Catalysis 44, 15 (2007)

 

07-21

E. Skulason, G.S. Karlberg, J. Rossmeisl, T. Bligaard, J. Greeley, H. Jonsson, and J.K. Nørskov: Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode, Phys. Chem. Chem Phys. 9, 3241 (2007)

 07-22T. Bligaard and J.K. Nørskov: Ligand effects in heterogeneous catalysis and electrochemistry, Electrochimica Acta Sp. Iss. 52, 5512 (2007) 07-23J. Greeley and J.K. Nørskov: Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations, Electrochimica Acta 52, 5829 (2007)

 

07-24

J. Greeley, J. Rossmeisl, A. Hellman, J.K. Nørskov: Theoretical trends in particle size effects for the oxygen reduction reaction, Zeitschrift für Physikalische Chemie-International Journal of Research in physical Chemistry & Chemical Physics 222, 1209 (2007)

 

07-25

G.S. Karlberg, T.F. Jaramillo, E. Skulason, J. Rossmeisl, T. Bligaard, and J.K. Nørskov: Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles, Phys. Rev. Lett. 99, 126101 (2007)

 

07-26

G.S. Karlberg, J. Rossmeisl, and J.K. Nørskov: Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory, Phys. Chem. Chem. Phys. 9, 5158 (2007)

 

07-27

J. Rossmeisl, Z.-W. Qu, H. Zhu, G.-J. Kroes, and J.K. Nørskov: Electrolysis of water on oxide surfaces, J. Electroanalytical Chemistry 607, 83 (2007)

 

07-28

P.G. Moses, B. Hinneman, H. Topsøe, and J.K. Nørskov: The hydrogenation and direct desulfurization reaction pathway in thiophene over MoS2 catalysist at realistic conditions, A density functional study, J. Catal. 248, 188 (2007)

 

07-29

J.V. Lauritsen, J. Kibsgaard, G.H. Olesen, P.G. Moses, B. Hinnemann, S. Helveg, J.K. Nørskov, B.S. Clausen, H. Topsøe, E. Lægsgaard, and F. Besenbacher: Location and coordination of promoter atoms in Co- and Ni-promoted MoS2-based hydrotreating catalysts, J. Catal. 249, 220 (2007)

 

07-30

Q. Shi, J. Voss, H.S. Jacobsen, K. Lefmann, M. Zamponi, and T. Vegge: Point defect dynamics in sodium aluminum hydrides - a combined quasielastic neutron scattering and density functional theory study, J. Alloys and Compounds 446, 469 (2007)

07-31

R. Stadler: Molecular, chemical and organic computing, currently reviewed, Communications of the ACM 50, 43 (2007)

 

07-32

A.L. Kustov, A.M. Frey, K.E. Larsen, T. Johannesen, J.K. Nørskov, and C.H. Christensen: CO methanation over supported bimetallic Ni-Fe catalysts: From computational studies towards catalyst optimization, Appl. Catal. A 320, 98 (2007)

 

07-33

M. Ruff, N. Takehiro, P. Liu, J.K. Nørskov, and R.J. Behmb: Size-specific chemistry on bimetallic surfaces: A combined experimental and theoretical study, Chem. Phys. Chem. 8, 2068 (2007)

 

07-34

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)

07-35
S. Helveg, W.X. Li, N.C. Bartelt, S. Horch, E. Lægsgaard, B. Hammer, and F. Besenbacher: Role of surface elastic relaxations in an O-induced nanopattern on Pt(110)–(1×2), Phys. Rev. Lett. 98, 115501 (2007)

 

07-36

N.P. Bailey, J. Schiøtz, A. Lemaître, and K.W. Jacobsen: Avalanche Size Scaling in Sheared Three-Dimensional Amorpheous Solid, Phys. Rev. Lett. 98, 095501 (2007)

 

07-37

K.S. Thygesen and A. Rubio: Non-equilibrium GW approach to quantum transport in nano-scale contacts, J. Chem. Phys. 126, 091101 (2007)

 

07-38

J. Rossmeisl, K. Dimitrievski, P. Siegbahn, and J.K. Nørskov: Comparing Electrochemical and Biological Water Splitting, Phys. Chem. C, 111, 18821 (2007)