06-01
A. Andreasen, M.B. Sørensen, R. Burkarl, B. Møller, A.M. Molenbroek, A.S. Pedersen, T. Vegge, T.R. Jensen: Dehydrogenation kinetics of air-exposed MgH2/Mg2Cu and MgH2/MgCu2 studied with in situ X-ray powder diffraction, Appl. Phys. A 82 , 515 (2006)
06-02
N.P. Bailey, J. Schiøtz, and K.W. Jacobsen: Atomistic simulation study of the shear-bands deformation mechanism in Mg-Cu metallic glasses, Phys. Rev. B 73, 064108 (2006)
06-03
R.Vang, K. Honkala, S.Dahl, E.K. Vestergaard, J.Schnadt, E. Laegsgaard, B.S. Clausen, J.K Nørskov and F. Besenbacher: Ethylene dissociation on flat and stepped Ni(111): A combined STM and DFT study, Surf. Sci. 600, 66 (2006)
06-04
C. Diaz, J.K. Vincent, G.P. Krishnamohan, R.A. Olsen, G.J. Kroes, K. Honkala, and J.K. Nørskov: Reactive and nonreactive scattering of N-2 from Ru(0001): A six-dimensional adiabatic study, J. Chem. Phys. 125, 114706 (2006)
06-05
J. Greeley, T.F. Jaramillo, J. Bonde, I. Chorkendorff, and J.K. Nørskov: Computational high-throughput screening of electrocatalytic materials for hydrogen evolution, Nature Materials 5, 909 (2006)
06-06
J. Rossmeisl, J.K. Nørskov, C.D. Taylor, M.J. Janik, and M. Neurock: Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111), J. Phys. Chem. B 110 21833 (2006)
06-07
C.H. Christensen, T. Johannesen, R.Z. Sørensen, and J.K. Nørskov: Towards an ammonia-mediated hydrogen economy?, Catal. Today 111, 140 (2006)
06-08
B.S. Clausen, K.G. Knudsen, P.E.H. Nielsen, and J.K. Nørskov: Special Issue – Frontiers in catalysis: A molecular view of industrial catalysis, Catal. Today 111, 1 (2006)
06-09
J.S. Hummelshøj, R.Z. Sørensen, M.Y. Kustova, T. Johannessen, J.K. Nørskov, and C.H. Christensen: Generation of nanopores during desorption of NH3 from Mg(NH3)(6)Cl-2, J. Am. Chem. Soc. 128, 16 (2006)
06-10
B. Hinnemann, and J.K. Nørskov: Catalysis by enzymes: The biological ammonia synthesis, Top. Catal. 37, 55 (2006)
06-11
A. Hellman, K. Honkala, I.N. Remediakis, A. Logadottir, A. Carlsson, S. Dahl, C.H. Christensen, and J.K. Nørskov: Insights into the ammonia synthesis from first-principles, Surf. Sci. 600, 4264 (2006)
06-12
R. van Harrevelt, K. Honkala, J.K. Nørskov, and U. Manthe: The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study, J. Chem. Phys. 124, 026102 (2006)
06-13
A. 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. 110, 17719 (2006)
06-14
M.P. Andersson, T. Bligaard, A. Kustov, K.E. Larsen, J. Greeley, T. Johannessen, C.H. Christensen, and J.K. Nørskov: Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts, J. Catal. 239, 501 (2006)
06-15
V. Stamenkovic, B.S. Moon, J.J. Mayrhofer, P.N. Ross, N.M. Markovic, J. Rossmeisl, J. Greeley, and J.K. Nørskov: Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure, Angew. Chem. Int. Ed. 18, 2815 (2006)
06-16
J. Greeley, J.K. Nørskov, L.A. Kibler, A.M. El-Aziz, and D.M. Kolb: Hydrogen evolution over bimetallic systems - understanding the trends, Chem. Phys. Chem. 7, 1032 (2006)
06-17
A. Logadottir, P.G. Moses, B. Hinnemann, N.-Y. Topsøe, H. Topsøe, and J.K. Nørskov: A density functional study of inhibition of the HDS hydrogenation pathway by pyridine, benzene, and H2S on MoS2-based catalysts, Catal. Today 111, 44 (2006)
06-18
C. Díaz, J.K. Vincent, G.P. Krishnamohan, R.A. Olsen, K. Honkala, J.K. Nørskov, and G.J. Kroes: Multidimensional effects on dissociation of N2 on Ru(0001), Phys. Rev. Lett. 96, 096102 (2006)
06-19
T.D. Elmøe, R.Z. Sørensen, U. Quaade, C.H. Christensen, J.K. Nørskov, and T. Johannessen: A high-density ammonia storage/ delivery system based on Mg(NH3)6Cl2 for SCR-DeNOx in vehicles, Chem. Eng. Sci., Vol. 61, 2618 (2006)
06-20
F. Abild-Pedersen, J.K. Nørskov, S. Helveg, J. Sehested, and J.R. Rostrup-Nielsen: Mechanisms for catalytic carbon nanofiber growth studied by ab initio Density Functional Theory calculations, Phys. Rev. B 73, 115419 (2006)
06-21
M. Strange, K.S. Thygesen, and K.W. Jacobsen: Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations, Phys. Rev. B 73, 125424 (2006)
06-22
J. Engbæk, J. Schiøtz, B. Dahl-Madsen, and S. Horch: Atomic structure of screw dislocations intersecting the Au(111) surface: A combined scanning tunnelling microscopy and molecular dynamics study, Phys. Rev. B 19, 195434 (2006)
06-23
A. Klerke, S. Saadi, M.B. Toftegaard, A.T. Madsen, J.H. Nielsen, S. Jensen, O. Hansen, C.H. Christensen, and U.J. Quaade: PtRu colloid nanoparticles for CO oxidation in microfabricated reactors, Catal. Lett. 109, 7 (2006)
06-24
R. Stadler and K.W. Jacobsen: Fermi level alignment in molecular nanojunctions and its relation to charge transfer, Phys. Rev. B. 74, 164105 (2006)
06-25
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, December Issue (2006)