-
2
-
-
0032537054
-
Identifcation of cathode materials for lithium batteries guided by frst-principles calculations
-
Ceder, G. et al. Identifcation of cathode materials for lithium batteries guided by frst-principles calculations. Nature 392, 694-696 (1998).
-
(1998)
Nature
, vol.392
, pp. 694-696
-
-
Ceder, G.1
-
3
-
-
33947302719
-
Using frst principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage
-
Alapati, S. V. , Johnson, J. K. & Sholl, D. S. Using frst principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage. Phys. Chem. Chem. Phys. 9, 1438-1452 (2007).
-
(2007)
Phys. Chem. Chem. Phys
, vol.9
, pp. 1438-1452
-
-
Alapati, S.V.1
Johnson, J.K.2
Sholl, D.S.3
-
4
-
-
43249105247
-
Band-gap design of quaternary (In, Ga)(As, Sb) semiconductors via the inverse-band-structure approach
-
Piquini, P., Graf, P. A. & Zunger, A. Band-gap design of quaternary (In, Ga)(As, Sb) semiconductors via the inverse-band-structure approach. Phys. Rev. Lett. 100, 186403 (2008).
-
(2008)
Phys. Rev. Lett
, vol.100
, pp. 186403
-
-
Piquini, P.1
Graf, P.A.2
Zunger, A.3
-
5
-
-
61849143380
-
Computational design of C-2-symmetric metallocene-based catalysts for the synthesis of high molecular weight polymers from ethylene/propylene copolymerization
-
Wondimagegn, T., Wang, D., Razavi, A. & Ziegler, T. Computational design of C-2-symmetric metallocene-based catalysts for the synthesis of high molecular weight polymers from ethylene/propylene copolymerization. Organometallics 27, 6434-6439 (2008).
-
(2008)
Organometallics
, vol.27
, pp. 6434-6439
-
-
Wondimagegn, T.1
Wang, D.2
Razavi, A.3
Ziegler, T.4
-
6
-
-
33646107860
-
Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons
-
Conley, B. L. et al. Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons. J. Mol. Cat. A-Chem. 251, 8-23 (2006).
-
(2006)
J. Mol. Cat. A-Chem
, vol.251
, pp. 8-23
-
-
Conley, B.L.1
-
7
-
-
85013980731
-
-
Nilsson, A, Pettersson, L. G. M. & Nørskov, J. K, eds, Elsevier
-
Nilsson, A., Pettersson, L. G. M. & Nørskov, J. K. (eds) Chemical Bonding at Surfaces and Interfaces (Elsevier, 2008).
-
(2008)
Chemical Bonding at Surfaces and Interfaces
-
-
-
8
-
-
53549108051
-
Reactions at surfaces: From atoms to complexity
-
Ertl, G. Reactions at surfaces: from atoms to complexity. Angew. Chem. Int. Ed. 47, 3524-3535 (2008).
-
(2008)
Angew. Chem. Int. Ed
, vol.47
, pp. 3524-3535
-
-
Ertl, G.1
-
10
-
-
0141776901
-
Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt{111}
-
Yeo, Y. Y., Vattuone, L. & King, D. A. Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt{111}. J. Chem. Phys. 106, 392-401 (1997).
-
(1997)
J. Chem. Phys
, vol.106
, pp. 392-401
-
-
Yeo, Y.Y.1
Vattuone, L.2
King, D.A.3
-
11
-
-
4043177231
-
Kinetics of the hydrogenation of CO over a single crystal nickel-catalyst
-
Goodman, D. W. , Kelley, R. D., Madey, T. E. & Yates, J. T. Kinetics of the hydrogenation of CO over a single crystal nickel-catalyst. J. Catal. 63, 226-234 (1980).
-
(1980)
J. Catal
, vol.63
, pp. 226-234
-
-
Goodman, D.W.1
Kelley, R.D.2
Madey, T.E.3
Yates, J.T.4
-
12
-
-
48749103519
-
Energetics of cyclohexene adsorption and reaction on Pt(111) by low-temperature microcalorimetry
-
Lytken, O. et al. Energetics of cyclohexene adsorption and reaction on Pt(111) by low-temperature microcalorimetry. J. Am. Chem. Soc. 130, 10247-10257 (2008).
-
(2008)
J. Am. Chem. Soc
, vol.130
, pp. 10247-10257
-
-
Lytken, O.1
-
13
-
-
0042113153
-
Self-consistent equations including exchange and correlation efects
-
Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation efects. Phys. Rev. A 140, 1133-1138 (1965).
-
(1965)
Phys. Rev. A
, vol.140
, pp. 1133-1138
-
-
Kohn, W.1
Sham, L.J.2
-
14
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J. P. , Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
-
(1996)
Phys. Rev. Lett
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
15
-
-
4644265529
-
Improved adsorption energetics within density functional theory using revised PBE functionals
-
Hammer, B., Hansen, L. B. & Nørskov, J. K. Improved adsorption energetics within density functional theory using revised PBE functionals. Phys. Rev. B 59, 7413-7421 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 7413-7421
-
-
Hammer, B.1
Hansen, L.B.2
Nørskov, J.K.3
-
16
-
-
33645508964
-
Teoretical surface science and catalysis -calculations and concepts
-
Hammer, B. & Nørskov, J. K. Teoretical surface science and catalysis -calculations and concepts. Adv. Catal. 45, 71-129 (2000).
-
(2000)
Adv. Catal
, vol.45
, pp. 71-129
-
-
Hammer, B.1
Nørskov, J.K.2
-
17
-
-
0037942952
-
First-principles-based Monte Carlo simulation of ethylene hydrogenation kinetics on Pd
-
Hansen, E. W. & Neurock, M. First-principles-based Monte Carlo simulation of ethylene hydrogenation kinetics on Pd. J. Catal. 196, 241-252 (2000).
-
(2000)
J. Catal
, vol.196
, pp. 241-252
-
-
Hansen, E.W.1
Neurock, M.2
-
18
-
-
19644376158
-
Te steady state of heterogeneous catalysis, studied by frst-principles statistical mechanics
-
Reuter, K., Frenkel, D. & Schefer, M. Te steady state of heterogeneous catalysis, studied by frst-principles statistical mechanics. Phys. Rev. Lett. 93, 116105 (2004).
-
(2004)
Phys. Rev. Lett
, vol.93
, pp. 116105
-
-
Reuter, K.1
Frenkel, D.2
Schefer, M.3
-
19
-
-
12844254253
-
Ammonia synthesis from frst-principles calculations
-
Honkala, K. et al. Ammonia synthesis from frst-principles calculations. Science 307, 555-558 (2005).
-
(2005)
Science
, vol.307
, pp. 555-558
-
-
Honkala, K.1
-
20
-
-
33646560339
-
Prediction of experimental methanol decomposition rates on platinum from frst principles
-
Kandoi, S. et al. Prediction of experimental methanol decomposition rates on platinum from frst principles. Top. Catal. 37, 17-28 (2006).
-
(2006)
Top. Catal
, vol.37
, pp. 17-28
-
-
Kandoi, S.1
-
21
-
-
0347469671
-
3: Structure and adhesion energy
-
3: Structure and adhesion energy. Phys. Rev. Lett. 83, 4120-4123 (1999).
-
(1999)
Phys. Rev. Lett
, vol.83
, pp. 4120-4123
-
-
Hansen, K.H.1
-
22
-
-
0035900417
-
Atomic-resolution in situ transmission electron microscopy of a promoter of a heterogeneous catalyst
-
Hansen, T. W. et al. Atomic-resolution in situ transmission electron microscopy of a promoter of a heterogeneous catalyst. Science 294, 1508-1510 (2001).
-
(2001)
Science
, vol.294
, pp. 1508-1510
-
-
Hansen, T.W.1
-
23
-
-
0037086073
-
Atom-resolved imaging of dynamic shape changes in supported copper nanocrystals
-
Hansen, P. L. et al. Atom-resolved imaging of dynamic shape changes in supported copper nanocrystals. Science 295, 2053-2055 (2002).
-
(2002)
Science
, vol.295
, pp. 2053-2055
-
-
Hansen, P.L.1
-
24
-
-
34047121249
-
In situ observations of catalyst dynamics during surface-bound carbon nanotube nucleation
-
Hofmann, S. et al. In situ observations of catalyst dynamics during surface-bound carbon nanotube nucleation. Nano Lett. 7, 602-608 (2007).
-
(2007)
Nano Lett
, vol.7
, pp. 602-608
-
-
Hofmann, S.1
-
25
-
-
34250800853
-
Aberration-corrected imaging of active sites on industrial catalyst nanoparticles
-
Gontard, L. C. et al. Aberration-corrected imaging of active sites on industrial catalyst nanoparticles. Angew. Chem. Int. Ed. 46, 3683-3685 (2007).
-
(2007)
Angew. Chem. Int. Ed
, vol.46
, pp. 3683-3685
-
-
Gontard, L.C.1
-
26
-
-
4043140349
-
Density functional and density matrix method scaling linearly with the number of atoms
-
Kohn, W. Density functional and density matrix method scaling linearly with the number of atoms. Phys. Rev. Lett. 76, 3168-3171 (1996).
-
(1996)
Phys. Rev. Lett
, vol.76
, pp. 3168-3171
-
-
Kohn, W.1
-
27
-
-
23844459844
-
Nearsightedness of electronic matter
-
Prodan, E. & Kohn, W. Nearsightedness of electronic matter. Proc. Natl Acad. Sci. USA 102, 11635-11638 (2005).
-
(2005)
Proc. Natl Acad. Sci. USA
, vol.102
, pp. 11635-11638
-
-
Prodan, E.1
Kohn, W.2
-
28
-
-
0038536735
-
Universality in heterogeneous catalysis
-
Nørskov, J. K. et al. Universality in heterogeneous catalysis. J. Catal. 209, 275-278 (2002).
-
(2002)
J. Catal
, vol.209
, pp. 275-278
-
-
Nørskov, J.K.1
-
29
-
-
0037659831
-
Carbon monoxide dissociation on planar and stepped Ru(0001) surfaces
-
Ciobica, I. M. & van Santen, R. A. Carbon monoxide dissociation on planar and stepped Ru(0001) surfaces. J. Phys. Chem. B 107, 3808-3812 (2003).
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 3808-3812
-
-
Ciobica, I.M.1
van Santen, R.A.2
-
30
-
-
0034712618
-
Electronic factors governing ethylene hydrogenation and dehydrogenation activity of pseudomorphic Pd-ML/ Re(0001), Pd-ML/Ru(0001), Pd(111), and Pd-ML/Au(111) surfaces
-
Pallassana, V. & Neurock, M. Electronic factors governing ethylene hydrogenation and dehydrogenation activity of pseudomorphic Pd-ML/ Re(0001), Pd-ML/Ru(0001), Pd(111), and Pd-ML/Au(111) surfaces. J. Catal. 191, 301-317 (2000).
-
(2000)
J. Catal
, vol.191
, pp. 301-317
-
-
Pallassana, V.1
Neurock, M.2
-
31
-
-
0038335479
-
DFT studies for cleavage of C-C and C-O bonds in surface species derived from ethanol on Pt(111)
-
Alcala, R., Mavrikakis, M. & Dumesic, J. A. DFT studies for cleavage of C-C and C-O bonds in surface species derived from ethanol on Pt(111). J. Catal. 218, 178-190 (2003).
-
(2003)
J. Catal
, vol.218
, pp. 178-190
-
-
Alcala, R.1
Mavrikakis, M.2
Dumesic, J.A.3
-
32
-
-
0242669322
-
Identifcation of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces
-
Michaelides, A. et al. Identifcation of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces. J. Am. Chem. Soc. 125, 3704-3705 (2003).
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 3704-3705
-
-
Michaelides, A.1
-
33
-
-
1942436198
-
Te Brønsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis
-
Bligaard, T. et al. Te Brønsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis. J. Catal. 224, 206-217 (2004).
-
(2004)
J. Catal
, vol.224
, pp. 206-217
-
-
Bligaard, T.1
-
34
-
-
84981753019
-
Hydrogénations et déshydrogénations par catalyse.
-
1911
-
Sabatier, P. Hydrogénations et déshydrogénations par catalyse. Ber. Deutsch. Chem. Gesellshaf 44, 1984-2001 (1911).
-
(1984)
Ber. Deutsch. Chem. Gesellshaf
, vol.44
-
-
Sabatier, P.1
-
35
-
-
34547263439
-
Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces
-
Abild-Pedersen, F. et al. Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces. Phys. Rev. Lett. 99, 016105 (2007).
-
(2007)
Phys. Rev. Lett
, vol.99
, pp. 016105
-
-
Abild-Pedersen, F.1
-
36
-
-
84869097889
-
-
eds Ertl, G, Knözinger, H. & Weitkamp, J, Wiley-VCH, Weinheim
-
Boudart, M. in Handbook of Heterogeneous Catalysis (eds Ertl, G., Knözinger, H. & Weitkamp, J.) 1 (Wiley-VCH, Weinheim, 1997).
-
(1997)
Handbook of Heterogeneous Catalysis
, pp. 1
-
-
Boudart, M.1
-
37
-
-
50049129123
-
Trends in the catalytic CO oxidation activity of nanoparticles
-
Falsig, H. et al. Trends in the catalytic CO oxidation activity of nanoparticles. Angew. Chem. Int. Ed. 47, 4835-4835 (2008).
-
(2008)
Angew. Chem. Int. Ed
, vol.47
, pp. 4835-4835
-
-
Falsig, H.1
-
38
-
-
50249139588
-
Utilization of the three-dimensional volcano surface to understand the chemistry of multiphase systems in heterogeneous catalysis
-
Cheng, J. & Hu, P. Utilization of the three-dimensional volcano surface to understand the chemistry of multiphase systems in heterogeneous catalysis. J. Am. Chem. Soc. 130, 10868-10869 (2008).
-
(2008)
J. Am. Chem. Soc
, vol.130
, pp. 10868-10869
-
-
Cheng, J.1
Hu, P.2
-
39
-
-
67849119045
-
-
Holloway, S., Lundqvist, B. I. & Nørskov, J. K. in Proc. 8th Conference on Catalysis, Berlin I V, p.85 (Verlag Chemie, 1984).
-
Holloway, S., Lundqvist, B. I. & Nørskov, J. K. in Proc. 8th Conference on Catalysis, Berlin vol. I V, p.85 (Verlag Chemie, 1984).
-
-
-
-
40
-
-
4143079428
-
Why gold is the noblest of all the metals
-
Hammer, B. & Nørskov, J. K. Why gold is the noblest of all the metals. Nature 376, 238-240 (1995).
-
(1995)
Nature
, vol.376
, pp. 238-240
-
-
Hammer, B.1
Nørskov, J.K.2
-
41
-
-
11544320930
-
Efect of strain on the reactivity of metal surfaces
-
Mavrikakis, M., Hammer, B. & Nørskov, J. K. Efect of strain on the reactivity of metal surfaces. Phys. Rev. Lett. 81, 2819-2822 (1998).
-
(1998)
Phys. Rev. Lett
, vol.81
, pp. 2819-2822
-
-
Mavrikakis, M.1
Hammer, B.2
Nørskov, J.K.3
-
42
-
-
0037438302
-
Local reactivity of metal overlayers: Density functional theory calculations of Pd on Au
-
Roudgar, A. & Gross, A. Local reactivity of metal overlayers: Density functional theory calculations of Pd on Au. Phys. Rev. B 67, 33409 (2003).
-
(2003)
Phys. Rev. B
, vol.67
, pp. 33409
-
-
Roudgar, A.1
Gross, A.2
-
43
-
-
1642418386
-
CO adsorption on close-packed transition and noble metal surfaces: Trends from ab initio calculations
-
Gajdos, M., Eichler, A. & Hafner, J. CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations. J. Phys. Condens. Matter 16, 1141-1164 (2004).
-
(2004)
J. Phys. Condens. Matter
, vol.16
, pp. 1141-1164
-
-
Gajdos, M.1
Eichler, A.2
Hafner, J.3
-
44
-
-
17344365680
-
Te electronic structure efect in heterogeneous catalysis
-
Nilsson, A. et al. Te electronic structure efect in heterogeneous catalysis. Catal. Lett. 100 111-114 (2005).
-
(2005)
Catal. Lett
, vol.100
, pp. 111-114
-
-
Nilsson, A.1
-
45
-
-
0032549827
-
Design of a surface alloy catalyst for steam reforming
-
Besenbacher, F. et al. Design of a surface alloy catalyst for steam reforming. Science 279, 1913-1915 (1998).
-
(1998)
Science
, vol.279
, pp. 1913-1915
-
-
Besenbacher, F.1
-
46
-
-
0034814842
-
Catalyst design by interpolation in the periodic table: Bimetallic ammonia synthesis catalysts
-
Jacobsen, C. J. H. et al. Catalyst design by interpolation in the periodic table: Bimetallic ammonia synthesis catalysts. J. Am. Chem. Soc. 123, 8404-8405 (2001).
-
(2001)
J. Am. Chem. Soc
, vol.123
, pp. 8404-8405
-
-
Jacobsen, C.J.H.1
-
47
-
-
0038006762
-
Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors
-
Toulhoat, H. & Raybaud, P. Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors. J. Catal. 216, 63-72 (2003).
-
(2003)
J. Catal
, vol.216
, pp. 63-72
-
-
Toulhoat, H.1
Raybaud, P.2
-
48
-
-
0142248920
-
High throughput experimental and theoretical predictive screening of materials. A comparative study of search strategies for new fuel cell anode catalysts
-
Strasser, P. et al. High throughput experimental and theoretical predictive screening of materials. A comparative study of search strategies for new fuel cell anode catalysts. Phys. Chem. B 107, 11013-11021 (2003).
-
(2003)
Phys. Chem. B
, vol.107
, pp. 11013-11021
-
-
Strasser, P.1
-
49
-
-
8444227118
-
Alloy catalysts designed from frst principles
-
Greely, J. & Mavrikakis, M. Alloy catalysts designed from frst principles. Nature Mater. 3, 810-815 (2004).
-
(2004)
Nature Mater
, vol.3
, pp. 810-815
-
-
Greely, J.1
Mavrikakis, M.2
-
50
-
-
33645349847
-
Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
-
Andersson, M. P. et al. Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts. J. Catal. 239, 501-506 (2006).
-
(2006)
J. Catal
, vol.239
, pp. 501-506
-
-
Andersson, M.P.1
-
52
-
-
34548162669
-
Discovery of technical methanation catalysts based on computational screening
-
Sehested, J. et al. Discovery of technical methanation catalysts based on computational screening. Top. C atal. 45, 9-13 (2007).
-
(2007)
Top. C atal
, vol.45
, pp. 9-13
-
-
Sehested, J.1
-
53
-
-
48949120839
-
Aqueous and surface redox potentials from self-consistently determined Gibbs energies
-
Jinnouchi, R. & Anderson, A. B. Aqueous and surface redox potentials from self-consistently determined Gibbs energies. J. Phys. Chem. C 112, 8747-8750 (2008).
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 8747-8750
-
-
Jinnouchi, R.1
Anderson, A.B.2
-
54
-
-
55649091867
-
Modeling the electrifed solid-liquid interface
-
Rossmeisl, J., Skúlason, E., Björketun, M. E., Tripkovic, V. & Nørskov, J. K. Modeling the electrifed solid-liquid interface. Chem. Phys. Lett. 466, 68-71 (2008).
-
(2008)
Chem. Phys. Lett
, vol.466
, pp. 68-71
-
-
Rossmeisl, J.1
Skúlason, E.2
Björketun, M.E.3
Tripkovic, V.4
Nørskov, J.K.5
-
56
-
-
20444486189
-
Water bilayer on the Pd/Au(111) overlayer system: Coadsorption and electric feld efects
-
Roudgar, A. & Gross, A. Water bilayer on the Pd/Au(111) overlayer system: Coadsorption and electric feld efects. Chem. Phys. Lett. 409, 157-162 (2005).
-
(2005)
Chem. Phys. Lett
, vol.409
, pp. 157-162
-
-
Roudgar, A.1
Gross, A.2
-
57
-
-
35748978853
-
First-principles molecular dynamics simulation of biased electrode/solution interface
-
Sugino, O. et al. First-principles molecular dynamics simulation of biased electrode/solution interface. Surf. Sci. 601, 5237-5240 (2007).
-
(2007)
Surf. Sci
, vol.601
, pp. 5237-5240
-
-
Sugino, O.1
-
58
-
-
30444440157
-
Elucidation of the electrochemical activation of water over Pd by frst principles
-
Filhol, J. S. & Neurock, M. Elucidation of the electrochemical activation of water over Pd by frst principles. Angew. Chem. Int. Ed. 45, 402-406 (2006).
-
(2006)
Angew. Chem. Int. Ed
, vol.45
, pp. 402-406
-
-
Filhol, J.S.1
Neurock, M.2
-
59
-
-
10644262590
-
Electrolytic hydrogen evolution kinetics and its relation to the electronic and adsorptive properties of the metal
-
Conway, B. E. & Bockris, J. O. M. Electrolytic hydrogen evolution kinetics and its relation to the electronic and adsorptive properties of the metal. J. Chem. Phys. 26, 532-541 (1957).
-
(1957)
J. Chem. Phys
, vol.26
, pp. 532-541
-
-
Conway, B.E.1
Bockris, J.O.M.2
-
60
-
-
2942581456
-
Te rate of electrolytic hydrogen evolution and the heat of adsorption of hydrogen
-
Parsons, R. Te rate of electrolytic hydrogen evolution and the heat of adsorption of hydrogen. Trans. Faraday Soc. 54, 1053-1063 (1958).
-
(1958)
Trans. Faraday Soc
, vol.54
, pp. 1053-1063
-
-
Parsons, R.1
-
61
-
-
33750804271
-
Work function, electronegativity, and electrochemical behavior of metals.3. Electrolytic hydrogen evolution in acid solutions
-
Trasatti, S. Work function, electronegativity, and electrochemical behavior of metals.3. Electrolytic hydrogen evolution in acid solutions. J. Electroanal. Chem. 39, 163-184 (1972).
-
(1972)
J. Electroanal. Chem
, vol.39
, pp. 163-184
-
-
Trasatti, S.1
-
62
-
-
15744396507
-
Trends in the exchange current for hydrogen evolution
-
Nørskov, J. K. et al. Trends in the exchange current for hydrogen evolution. J. Electrochem. Soc. 152 J23-J26 (2005).
-
(2005)
J. Electrochem. Soc
, vol.152
-
-
Nørskov, J.K.1
-
63
-
-
17644368513
-
Biomimetic hydrogen evolution
-
Hinnemann, B. et al. Biomimetic hydrogen evolution. J. Am. Chem. Soc. 127, 5308-5309 (2005).
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 5308-5309
-
-
Hinnemann, B.1
-
64
-
-
33750453016
-
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
-
Greeley, J. et al. Computational high-throughput screening of electrocatalytic materials for hydrogen evolution. Nature Mater. 5, 909-913 (2006).
-
(2006)
Nature Mater
, vol.5
, pp. 909-913
-
-
Greeley, J.1
-
65
-
-
0030718111
-
Efects of irreversibly adsorbed bismuth on hydrogen adsorption and evolution on Pt(111)
-
Gómez, R., Feliu, J. M. & Aldaz, A. Efects of irreversibly adsorbed bismuth on hydrogen adsorption and evolution on Pt(111). Electrochim. Acta 42, 1675-1683 (1997).
-
(1997)
Electrochim. Acta
, vol.42
, pp. 1675-1683
-
-
Gómez, R.1
Feliu, J.M.2
Aldaz, A.3
-
66
-
-
0142244261
-
Chemistry and the hydrogenases
-
Evans, D. J. & Pickett, C. J. Chemistry and the hydrogenases. Chem. Soc. Rev. 32, 268-275 (2003).
-
(2003)
Chem. Soc. Rev
, vol.32
, pp. 268-275
-
-
Evans, D.J.1
Pickett, C.J.2
-
67
-
-
0038670302
-
Te interface between the biological and inorganic worlds: Iron-sulfur metalloclusters
-
Rees, D. C. & Howard, J. B. Te interface between the biological and inorganic worlds: Iron-sulfur metalloclusters. Science 300, 929-931 (2003).
-
(2003)
Science
, vol.300
, pp. 929-931
-
-
Rees, D.C.1
Howard, J.B.2
-
68
-
-
35748942883
-
Computational studies of [NiFe] and [FeFe] hydrogenases
-
Siegbahn, P. E. M., Tye, J. W. & Hall, M. B. Computational studies of [NiFe] and [FeFe] hydrogenases. Chem Rev. 107, 4414-4435 (2007).
-
(2007)
Chem Rev
, vol.107
, pp. 4414-4435
-
-
Siegbahn, P.E.M.1
Tye, J.W.2
Hall, M.B.3
-
69
-
-
0001824787
-
-
eds Anderson, J. R. & Boudart, M, Springer
-
Topsøe, H., Clausen, B. S. & Massoth, F. E. in Catalysis, Science and Technology Vol. 11 (eds Anderson, J. R. & Boudart, M.) 1-310 (Springer, 1996).
-
(1996)
Catalysis, Science and Technology
, vol.11
, pp. 1-310
-
-
Topsøe, H.1
Clausen, B.S.2
Massoth, F.E.3
-
70
-
-
0000282239
-
Atomic-scale structure of single-layer MoS2 nano-clusters
-
Helveg, S. et al. Atomic-scale structure of single-layer MoS2 nano-clusters. Phys. Rev. Lett. 84, 951-954 (2000).
-
(2000)
Phys. Rev. Lett
, vol.84
, pp. 951-954
-
-
Helveg, S.1
-
71
-
-
34447326950
-
2 nanocatalysts
-
2 nanocatalysts. Science 317, 100-102 (2007).
-
(2007)
Science
, vol.317
, pp. 100-102
-
-
Jaramillo, T.F.1
-
72
-
-
0348164509
-
Te surface science of catalytic selectivity
-
Somorjai, G. A. & Yang, M. Te surface science of catalytic selectivity. Top. Catal. 24, 61-72 (2003).
-
(2003)
Top. Catal
, vol.24
, pp. 61-72
-
-
Somorjai, G.A.1
Yang, M.2
-
74
-
-
67849092709
-
Process for the production of ethylene oxide
-
French Patent 729952
-
Lefort, T. E. Process for the production of ethylene oxide. French Patent 729952 (1931).
-
(1931)
-
-
Lefort, T.E.1
-
75
-
-
0024656320
-
Surface-mediated isomerization and oxidation of allyl alcohol on Cu(110)
-
Brainard, R. L. & Madix, R. J. Surface-mediated isomerization and oxidation of allyl alcohol on Cu(110). J. Am. Chem. Soc. 111, 3826-3835 (1989).
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 3826-3835
-
-
Brainard, R.L.1
Madix, R.J.2
-
76
-
-
0037116516
-
Formation of a stable surface oxametallacycles that produces ethylene oxide
-
Linic, S. & Barteau, M. A. Formation of a stable surface oxametallacycles that produces ethylene oxide. J. Am. Chem. Soc. 124, 310-317 (2002).
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 310-317
-
-
Linic, S.1
Barteau, M.A.2
-
77
-
-
0038739471
-
Construction of a reaction coordinate and a microkinetic model for ethylene epoxidation on silver from DFT calculations and surface science experiments
-
Linic, S. & Barteau, M. A. Construction of a reaction coordinate and a microkinetic model for ethylene epoxidation on silver from DFT calculations and surface science experiments. J. Catal. 214, 200-212 (2003).
-
(2003)
J. Catal
, vol.214
, pp. 200-212
-
-
Linic, S.1
Barteau, M.A.2
-
78
-
-
2342523173
-
Selectivity driven design of bimetallic ethylene epoxidation catalysts from frst principles
-
Linic, S., Jankowiak, J. & Barteau, M. A. Selectivity driven design of bimetallic ethylene epoxidation catalysts from frst principles. J. Catal. 224, 489-493 (2004).
-
(2004)
J. Catal
, vol.224
, pp. 489-493
-
-
Linic, S.1
Jankowiak, J.2
Barteau, M.A.3
-
79
-
-
0025209162
-
Fuel-cells for transportation
-
Lemons, R. A. Fuel-cells for transportation. J. Power Sources 29, 251-264 (1990).
-
(1990)
J. Power Sources
, vol.29
, pp. 251-264
-
-
Lemons, R.A.1
-
80
-
-
41149107352
-
Ru-Pt core-shell nanoparticles for preferential oxidation of carbon monoxide in hydrogen
-
Alayoglu, S., Nilekar, A. U., Mavrikakis, M. & Eichhorn, B. Ru-Pt core-shell nanoparticles for preferential oxidation of carbon monoxide in hydrogen. Nature Mater. 7, 333-338 (2008).
-
(2008)
Nature Mater
, vol.7
, pp. 333-338
-
-
Alayoglu, S.1
Nilekar, A.U.2
Mavrikakis, M.3
Eichhorn, B.4
-
82
-
-
46449109645
-
Identifcation of non-precious metal alloy catalysts for selective hydrogenation of acetylene
-
Studt, F. et al. Identifcation of non-precious metal alloy catalysts for selective hydrogenation of acetylene. Science 320, 1320-1322 (2008).
-
(2008)
Science
, vol.320
, pp. 1320-1322
-
-
Studt, F.1
-
83
-
-
0000442680
-
Te thermochemistry of C-2 hydrocarbons on transition-metal surfaces - the bond-order-conservation approach
-
Shustorovich, E. & Bell, A. T. Te thermochemistry of C-2 hydrocarbons on transition-metal surfaces - the bond-order-conservation approach. Surf. Sci. 205, 492-512 (1988).
-
(1988)
Surf. Sci
, vol.205
, pp. 492-512
-
-
Shustorovich, E.1
Bell, A.T.2
-
84
-
-
34548510368
-
A new approach to well-defned, stable and site-isolated catalysts
-
Kovnir, K. et al. A new approach to well-defned, stable and site-isolated catalysts. Sci. Technol. Adv. Mater. 8, 420-427 (2007).
-
(2007)
Sci. Technol. Adv. Mater
, vol.8
, pp. 420-427
-
-
Kovnir, K.1
-
85
-
-
0033181163
-
4: The role of metal-support boundary atoms and the formation of a stable surface complex
-
4: the role of metal-support boundary atoms and the formation of a stable surface complex. Catal. Lett. 61, 27-32 (1999).
-
(1999)
Catal. Lett
, vol.61
, pp. 27-32
-
-
Volpe, M.A.1
Rodriguez, P.2
Gigola, C.E.3
-
86
-
-
0037367875
-
Acetylene hydrogenation on Au-based catalysts
-
Choudhary, T. V. , Sivadinarayana, C., Datye, A. K., Kumar, D. & Goodman, D. W. Acetylene hydrogenation on Au-based catalysts. Catal. Lett. 86, 1-8 (2003).
-
(2003)
Catal. Lett
, vol.86
, pp. 1-8
-
-
Choudhary, T.V.1
Sivadinarayana, C.2
Datye, A.K.3
Kumar, D.4
Goodman, D.W.5
-
87
-
-
34447293875
-
Process for selective hydrogenation of acetylene in an ethylene purifcation process
-
US Patent 6,509,292
-
Blankenship, S. A., Voight, R. W. , Perkins, J. A. & Fried, J. E. Process for selective hydrogenation of acetylene in an ethylene purifcation process. US Patent 6,509,292 (2003).
-
(2003)
-
-
Blankenship, S.A.1
Voight, R.W.2
Perkins, J.A.3
Fried, J.E.4
-
88
-
-
0001649616
-
First-principles study of native point defects in ZnO
-
Kohan, A. F., Ceder, G., Morgan, D. & van de Walle, C. G. First-principles study of native point defects in ZnO. Phys. Rev. B 61, 15019-15027 (2000).
-
(2000)
Phys. Rev. B
, vol.61
, pp. 15019-15027
-
-
Kohan, A.F.1
Ceder, G.2
Morgan, D.3
van de Walle, C.G.4
-
89
-
-
5544252695
-
Electron hole formation in acidic zeolite catalysts
-
Solans-Monfort, X., Branchadell, V. , Sodupe, M., Sierka, M. & Sauer, J. Electron hole formation in acidic zeolite catalysts. J. Chem. Phys. 121, 6034-6041 (2004).
-
(2004)
J. Chem. Phys
, vol.121
, pp. 6034-6041
-
-
Solans-Monfort, X.1
Branchadell, V.2
Sodupe, M.3
Sierka, M.4
Sauer, J.5
-
90
-
-
43949110249
-
Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements
-
Pacchioni, G. Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements. J. Chem. Phys. 128, 182505 (2008).
-
(2008)
J. Chem. Phys
, vol.128
, pp. 182505
-
-
Pacchioni, G.1
-
91
-
-
50249167176
-
-
2(110) surface and on the same surface precovered with Au1 and Au2: Te importance of spin conservation. J. Chem. Phys. 129, 074705 (2008).
-
2(110) surface and on the same surface precovered with Au1 and Au2: Te importance of spin conservation. J. Chem. Phys. 129, 074705 (2008).
-
-
-
-
92
-
-
33744733088
-
Alkane sorption in molecular sieves: Te contribution of ordering, intermolecular interactions, and sorption on Brønsted acid sites
-
Eder, F. & Lercher, J. A. Alkane sorption in molecular sieves: Te contribution of ordering, intermolecular interactions, and sorption on Brønsted acid sites. Zeolites 18, 75-81 (1997).
-
(1997)
Zeolites
, vol.18
, pp. 75-81
-
-
Eder, F.1
Lercher, J.A.2
-
93
-
-
3242718844
-
Van der Waals density functional for general geometries
-
Dion, M., Rydberg, H., Schroder, E., Langreth, D. C. & Lundqvist, B. I. Van der Waals density functional for general geometries. Phys. Rev. Lett. 92, 246401 (2004).
-
(2004)
Phys. Rev. Lett
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schroder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
94
-
-
33645835183
-
Application of van der Waals density functional to an extended system: Adsorption of benzene and naphthalene on graphite
-
Chakarova-Kack, S. D., Schroder, E., Lundqvist, B. I. & Langreth, D. C. Application of van der Waals density functional to an extended system: Adsorption of benzene and naphthalene on graphite. Phys. Rev. Lett. 96, 146107 (2006).
-
(2006)
Phys. Rev. Lett
, vol.96
, pp. 146107
-
-
Chakarova-Kack, S.D.1
Schroder, E.2
Lundqvist, B.I.3
Langreth, D.C.4
-
95
-
-
0037166835
-
Combined electronic structure theory and evolutionary search for materials design
-
Johannesson, G. H. et al. Combined electronic structure theory and evolutionary search for materials design. Phys. Rev. Lett. 88, 255506 (2002).
-
(2002)
Phys. Rev. Lett
, vol.88
, pp. 255506
-
-
Johannesson, G.H.1
-
96
-
-
0242321314
-
Predicting crystal structures with data mining of quantum calculations
-
Curtarolo, S., Morgan, D., Persson, K., Rodgers, J. & Ceder, G. Predicting crystal structures with data mining of quantum calculations. Phys. Rev. Lett. 91, 135503 (2003).
-
(2003)
Phys. Rev. Lett
, vol.91
, pp. 135503
-
-
Curtarolo, S.1
Morgan, D.2
Persson, K.3
Rodgers, J.4
Ceder, G.5
-
97
-
-
33745634670
-
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
-
Oganov, A. R. & Glass, C. W. Crystal structure prediction using ab initio evolutionary techniques: Principles and applications. J. Chem. Phys. 124, 244704 (2006).
-
(2006)
J. Chem. Phys
, vol.124
, pp. 244704
-
-
Oganov, A.R.1
Glass, C.W.2
-
98
-
-
4243656226
-
Self-consistent model of hydrogen chemisorption
-
Newns, D. M. Self-consistent model of hydrogen chemisorption. Phys. Rev. 178, 1123-1135 (1969).
-
(1969)
Phys. Rev
, vol.178
, pp. 1123-1135
-
-
Newns, D.M.1
-
99
-
-
2942640180
-
Modifcation of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals
-
Kitchin, J. R., Nørskov, J. K., Barteau, M. A. & Chen, J. G. Modifcation of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals. J. Chem. Phys. 120, 10240-10245 (2004).
-
(2004)
J. Chem. Phys
, vol.120
, pp. 10240-10245
-
-
Kitchin, J.R.1
Nørskov, J.K.2
Barteau, M.A.3
Chen, J.G.4
-
100
-
-
0036008440
-
Optimal catalyst curves: Connecting DFT calculations with industrial reactor design and catalyst selection
-
Jacobsen, C. J. H., Dahl, S., Boisen, A., Clausen, B. S. & Nørskov, J. K. Optimal catalyst curves: Connecting DFT calculations with industrial reactor design and catalyst selection. J. Catal. 205, 382-387 (2002).
-
(2002)
J. Catal
, vol.205
, pp. 382-387
-
-
Jacobsen, C.J.H.1
Dahl, S.2
Boisen, A.3
Clausen, B.S.4
Nørskov, J.K.5
|