-
1
-
-
33947343179
-
-
10.1021/cr60019a001
-
J. N. Brnsted, Chem. Rev. 5, 231 (1928). 10.1021/cr60019a001
-
(1928)
Chem. Rev.
, vol.5
, pp. 231
-
-
Brnsted, J.N.1
-
4
-
-
0035742065
-
The Brnsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts
-
DOI 10.1006/jcat.2000.3087
-
A. Logadttir, T. H. Rod, J. K. Nrskov, B. Hammer, S. Dahl, and C. J. H. Jacobsen, J. Catal. 197, 229 (2001). 10.1006/jcat.2000.3087 (Pubitemid 32376676)
-
(2001)
Journal of Catalysis
, vol.197
, Issue.2
, pp. 229-231
-
-
Logadottir, A.1
Rod, T.H.2
Norskov, J.K.3
Hammer, B.4
Dahl, S.5
Jacobsen, C.J.H.6
-
5
-
-
0035872725
-
General trends in CO dissociation on transition metal surfaces
-
DOI 10.1063/1.1372512
-
Z.-P. Liu and P. Hu, J. Chem. Phys. 114, 8244 (2001). 10.1063/1.1372512 (Pubitemid 32512368)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.19
, pp. 8244-8247
-
-
Liu, Z.-P.1
Hu, P.2
-
6
-
-
0038536735
-
-
10.1006/jcat.2002.3615
-
J. K. Nrskov, T. Bligaard, A. Logadttir, 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). 10.1006/jcat.2002.3615
-
(2002)
J. Catal.
, vol.209
, pp. 275
-
-
Nrskov, J.K.1
Bligaard, T.2
Logadttir, A.3
Bahn, S.4
Hansen, L.B.5
Bollinger, M.6
Bengaard, H.7
Hammer, B.8
Sljivancanin, Z.9
Mavrikakis, M.10
Xu, Y.11
Dahl, S.12
Jacobsen, C.J.H.13
-
7
-
-
0242669322
-
Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces
-
DOI 10.1021/ja027366r
-
A. Michaelides, Z.-P. Liu, C. J. Zhang, A. Alavi, D. A. King, and P. Hu, J. Am. Chem. Soc. 125, 3704 (2003). 10.1021/ja027366r (Pubitemid 36512351)
-
(2003)
Journal of the American Chemical Society
, vol.125
, Issue.13
, pp. 3704-3705
-
-
Michaelides, A.1
Liu, Z.-P.2
Zhang, C.J.3
Alavi, A.4
King, D.A.5
Hu, P.6
-
8
-
-
50049129123
-
-
10.1002/anie.200801479
-
H. Falsig, B. Hvolbk, I. S. Kristensen, T. Jiang, T. Bligaard, C. H. Christensen, and J. K. Nrskov, Angew. Chem. Int. Ed. 47, 4835 (2008). 10.1002/anie.200801479
-
(2008)
Angew. Chem. Int. Ed.
, vol.47
, pp. 4835
-
-
Falsig, H.1
Hvolbk, B.2
Kristensen, I.S.3
Jiang, T.4
Bligaard, T.5
Christensen, C.H.6
Nrskov, J.K.7
-
10
-
-
79951951181
-
-
10.1007/s10562-010-0477-y
-
S. Wang, B. Temel, J. Shen, G. Jones, L. C. Grabow, F. Studt, T. Bligaard, F. Abild-Pedersen, C. H. Christensen, and J. K. Nrskov, Catal. Lett. 141, 370 (2010). 10.1007/s10562-010-0477-y
-
(2010)
Catal. Lett.
, vol.141
, pp. 370
-
-
Wang, S.1
Temel, B.2
Shen, J.3
Jones, G.4
Grabow, L.C.5
Studt, F.6
Bligaard, T.7
Abild-Pedersen, F.8
Christensen, C.H.9
Nrskov, J.K.10
-
11
-
-
79960195381
-
Universal transition state scaling relations for hydrogenation and dehydrogenation reactions over transition metals
-
(submitted).
-
S. Wang, V. Petzold, V. Tripkovic, J. Kleis, J. G. Howalt, E. Sklason, E. Fernandez, B. Hvolbk, G. Jones, A. Toftelund, H. Falsig, M. Bjrketun, F. Studt, F. Abild-Pedersen, J. Rossmeisl, J. K. Nrskov, and T. Bligaard, Universal transition state scaling relations for hydrogenation and dehydrogenation reactions over transition metals., Phys. Chem. Chem. Phys. (submitted).
-
Phys. Chem. Chem. Phys.
-
-
Wang, S.1
Petzold, V.2
Tripkovic, V.3
Kleis, J.4
Howalt, J.G.5
Sklason, E.6
Fernandez, E.7
Hvolbk, B.8
Jones, G.9
Toftelund, A.10
Falsig, H.11
Bjrketun, M.12
Studt, F.13
Abild-Pedersen, F.14
Rossmeisl, J.15
Nrskov, J.K.16
Bligaard, T.17
-
12
-
-
70349907867
-
-
10.1103/PhysRevLett.103.146103
-
A. Vojvodic, A. Hellman, C. Ruberto, and B. I. Lundqvist, Phys. Rev. Lett. 103, 146103 (2009). 10.1103/PhysRevLett.103.146103
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 146103
-
-
Vojvodic, A.1
Hellman, A.2
Ruberto, C.3
Lundqvist, B.I.4
-
13
-
-
77953795497
-
-
10.1002/cctc.200900194
-
F. Studt, F. Abild-Pedersen, H. A. Hansen, I. C. Man, J. Rossmeisl, and T. Bligaard, ChemCatChem 2, 98 (2010). 10.1002/cctc.200900194
-
(2010)
ChemCatChem
, vol.2
, pp. 98
-
-
Studt, F.1
Abild-Pedersen, F.2
Hansen, H.A.3
Man, I.C.4
Rossmeisl, J.5
Bligaard, T.6
-
14
-
-
1942436198
-
-
10.1016/j.jcat.2004.02.034
-
T. Bligaard, J. K. Nrskov, S. Dahl, J. Matthiesen, C. H. Christensen, and J. Sehested, J. Catal. 224, 206 (2004). 10.1016/j.jcat.2004.02.034
-
(2004)
J. Catal.
, vol.224
, pp. 206
-
-
Bligaard, T.1
Nrskov, J.K.2
Dahl, S.3
Matthiesen, J.4
Christensen, C.H.5
Sehested, J.6
-
15
-
-
33751011882
-
2
-
DOI 10.1016/j.jcat.2006.10.009, PII S0021951706003526
-
V. Shapovalov and H. Metiu, J. Catal. 245, 205 (2007). 10.1016/j.jcat.2006.10.009 (Pubitemid 44750961)
-
(2007)
Journal of Catalysis
, vol.245
, Issue.1
, pp. 205-214
-
-
Shapovalov, V.1
Metiu, H.2
-
16
-
-
33645094404
-
-
10.1007/s10562-005-0014-6
-
S. Chretien and H. Metiu, Catal. Lett. 107, 143 (2006). 10.1007/s10562-005-0014-6
-
(2006)
Catal. Lett.
, vol.107
, pp. 143
-
-
Chretien, S.1
Metiu, H.2
-
19
-
-
33846396206
-
-
10.1103/PhysRevB.75.035115
-
C. Loschen, J. Carrasco, K. M. Neyman, and F. Illas, Phys. Rev. B 75, 035115 (2007). 10.1103/PhysRevB.75.035115
-
(2007)
Phys. Rev. B
, vol.75
, pp. 035115
-
-
Loschen, C.1
Carrasco, J.2
Neyman, K.M.3
Illas, F.4
-
20
-
-
42749101215
-
First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides
-
DOI 10.1103/PhysRevLett.93.225502, 225502
-
J. Carrasco, N. Lopez, and F. Illas, Phys. Rev. Lett. 93, 225502 (2004). 10.1103/PhysRevLett.93.225502 (Pubitemid 40072796)
-
(2004)
Physical Review Letters
, vol.93
, Issue.22
, pp. 2255021-2255024
-
-
Carrasco, J.1
Lopez, N.2
Illas, F.3
-
21
-
-
43949110249
-
Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements
-
DOI 10.1063/1.2819245
-
G. Pacchioni, J. Chem. Phys. 128, 182505 (2008). 10.1063/1.2819245 (Pubitemid 351707220)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.18
, pp. 182505
-
-
Pacchioni, G.1
-
22
-
-
42649131011
-
C-H bond activation over metal oxides: A new insight into the dissociation kinetics from density functional theory
-
DOI 10.1063/1.2832324
-
H.-Y. Li, Y.-L. Guo, Y. Guo, G.-Z. Lu, and P. Hu, J. Chem. Phys. 128, 051101 (2008). 10.1063/1.2832324 (Pubitemid 351598405)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.5
, pp. 051101
-
-
Li, H.-Y.1
Guo, Y.-L.2
Guo, Y.3
Lu, G.-Z.4
Hu, P.5
-
23
-
-
34547263439
-
Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces
-
DOI 10.1103/PhysRevLett.99.016105
-
F. Abild-Pedersen, J. Greeley, F. Studt, J. Rossmeisl, T. R. Munter, P. G. Moses, E. Sklason, T. Bligaard, and J. K. Nrskov, Phys. Rev. Lett. 99, 016105 (2007). 10.1103/PhysRevLett.99.016105 (Pubitemid 47150499)
-
(2007)
Physical Review Letters
, vol.99
, Issue.1
, pp. 016105
-
-
Abild-Pedersen, F.1
Greeley, J.2
Studt, F.3
Rossmeisl, J.4
Munter, T.R.5
Moses, P.G.6
Skulason, E.7
Bligaard, T.8
Norskov, J.K.9
-
24
-
-
34547469024
-
Electrolysis of water on oxide surfaces
-
DOI 10.1016/j.jelechem.2006.11.008, PII S0022072806006371, Theoretical and Computational Electrochemistry
-
J. Rossmeisl, Z. W. Qu, H. Zhu, G. J. Kroes, and J. K. Nrskov, J. Electroanal. Chem. 607, 83 (2007). 10.1016/j.jelechem.2006.11.008 (Pubitemid 47175942)
-
(2007)
Journal of Electroanalytical Chemistry
, vol.607
, Issue.1-2
, pp. 83-89
-
-
Rossmeisl, J.1
Qu, Z.-W.2
Zhu, H.3
Kroes, G.-J.4
Norskov, J.K.5
-
25
-
-
53349153662
-
-
10.1002/anie.200705739
-
E. M. Fernndez, P. G. Moses, A. Toftelund, H. A. Hansen, J. I. Martnez, F. Abild-Pedersen, J. Kleis, B. Hinnemann, J. Rossmeisl, T. Bligaard, Angew. Chem. Int. Ed. 47, 4683 (2008). 10.1002/anie.200705739
-
(2008)
Angew. Chem. Int. Ed.
, vol.47
, pp. 4683
-
-
Fernndez, E.M.1
Moses, P.G.2
Toftelund, A.3
Hansen, H.A.4
Martnez, J.I.5
Abild-Pedersen, F.6
Kleis, J.7
Hinnemann, B.8
Rossmeisl, J.9
Bligaard, T.10
-
26
-
-
79551619814
-
-
10.1073/pnas.1006652108
-
J. Nrskov, F. Abild-Pedersen, F. Studt, and T. Bligaard, Proc. Natl. Acad. Sci. U.S.A. 108, 937 (2011). 10.1073/pnas.1006652108
-
(2011)
Proc. Natl. Acad. Sci. U.S.A.
, vol.108
, pp. 937
-
-
Nrskov, J.1
Abild-Pedersen, F.2
Studt, F.3
Bligaard, T.4
-
27
-
-
0037080586
-
-
10.1103/PhysRevB.65.035406
-
K. Reuter and M. Scheffler, Phys. Rev. B 65, 035406 (2001). 10.1103/PhysRevB.65.035406
-
(2001)
Phys. Rev. B
, vol.65
, pp. 035406
-
-
Reuter, K.1
Scheffler, M.2
-
28
-
-
0035412733
-
Chemical structures and performance of perovskite oxides
-
DOI 10.1021/cr980129f
-
M. A. Pea and J. L.G. Fierro, Chem. Rev. 101, 1981 (2001). 10.1021/cr980129f (Pubitemid 35381671)
-
(2001)
Chemical Reviews
, vol.101
, Issue.7
, pp. 1981-2017
-
-
Pena, M.A.1
Fierro, J.L.G.2
-
30
-
-
14844360997
-
Surface and subsurface hydrogen: Adsorption properties on transition metals and near-surface alloys
-
DOI 10.1021/jp046540q
-
J. Greeley and M. Mavrikakis, J. Phys. Chem. 109, 3460 (2005). 10.1021/jp046540q (Pubitemid 40356126)
-
(2005)
Journal of Physical Chemistry B
, vol.109
, Issue.8
, pp. 3460-3471
-
-
Greeley, J.1
Mavrikakis, M.2
-
31
-
-
60349090198
-
-
10.1103/PhysRevB.79.045120
-
J. I. Martnez, H. A. Hansen, J. Rossmeisl, and J. K. Nrskov, Phys. Rev. B 79, 045120 (2009). 10.1103/PhysRevB.79.045120
-
(2009)
Phys. Rev. B
, vol.79
, pp. 045120
-
-
Martnez, J.I.1
Hansen, H.A.2
Rossmeisl, J.3
Nrskov, J.K.4
-
32
-
-
33646343022
-
Oxidation energies of transition metal oxides within the GGA+U framework
-
DOI 10.1103/PhysRevB.73.195107
-
L. Wang, T. Maxisch, and G. Ceder, Phys. Rev. B 73, 195107 (2006). 10.1103/PhysRevB.73.195107 (Pubitemid 43673534)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.73
, Issue.19
, pp. 195107
-
-
Wang, L.1
Maxisch, T.2
Ceder, G.3
-
35
-
-
0036572216
-
An object-oriented scripting interface to a legacy electronic structure code
-
DOI 10.1109/5992.998641
-
S. R. Bahn and K. W. Jacobsen, Comput. Sci. Eng. 4, 56 (2002). 10.1109/5992.998641 (Pubitemid 34562758)
-
(2002)
Computing in Science and Engineering
, vol.4
, Issue.3
, pp. 56-66
-
-
Bahn, S.R.1
Jacobsen, K.W.2
-
36
-
-
20544463457
-
-
10.1103/PhysRevB.41.7892
-
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
-
37
-
-
0001048838
-
-
10.1103/PhysRevB.59.12301
-
L. Bengtsson, Phys. Rev. B 59, 12301 (1999). 10.1103/PhysRevB.59.12301
-
(1999)
Phys. Rev. B
, vol.59
, pp. 12301
-
-
Bengtsson, L.1
-
38
-
-
9744261716
-
-
10.1021/jp047349j
-
J. K. Nrskov, J. Rossmeisl, A. Logadttir, L. Lindqvist, J. Kitchin, T. Bligaard, and H. Jnsson, J. Phys. Chem. B 108, 17886 (2004). 10.1021/jp047349j
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 17886
-
-
Nrskov, J.K.1
Rossmeisl, J.2
Logadttir, A.3
Lindqvist, L.4
Kitchin, J.5
Bligaard, T.6
Jnsson, H.7
-
39
-
-
0000735247
-
-
10.1002/(SICI)1097-461X(19 99)75:4/5889::AID-QUA543.0.CO;2-8
-
S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (1999). 10.1002/(SICI)1097-461X(1999)75:4/5889::AID-QUA543.0.CO;2-8
-
(1999)
Int. J. Quantum Chem.
, vol.75
, pp. 889
-
-
Kurth, S.1
Perdew, J.P.2
Blaha, P.3
-
40
-
-
52649157738
-
-
10.1039/b800260f
-
J. K. Nrskov, T. Bligaard, B. Hvolbk, F. Abild-Pedersen, I. Chorkendorff, and C. H. Christensen, Chem. Soc. Rev. 37, 2163 (2008). 10.1039/b800260f
-
(2008)
Chem. Soc. Rev.
, vol.37
, pp. 2163
-
-
Nrskov, J.K.1
Bligaard, T.2
Hvolbk, B.3
Abild-Pedersen, F.4
Chorkendorff, I.5
Christensen, C.H.6
|