-
1
-
-
84898405772
-
-
http://www.g2mtlabs.com/2011/06/nace-cost-of-corrosion-study-update/.
-
-
-
-
2
-
-
0005761335
-
-
RPPHAG 0034-4885 10.1088/0034-4885/12/1/308
-
N. Cabrera and N.F. Mott, Rep. Prog. Phys. 12, 163 (1949). RPPHAG 0034-4885 10.1088/0034-4885/12/1/308
-
(1949)
Rep. Prog. Phys.
, vol.12
, pp. 163
-
-
Cabrera, N.1
Mott, N.F.2
-
3
-
-
0014744669
-
-
OXMEAF 0030-770X 10.1007/BF00603582
-
F.P. Fehlner and N.F. Mott, Oxid. Met. 2, 59 (1970). OXMEAF 0030-770X 10.1007/BF00603582
-
(1970)
Oxid. Met.
, vol.2
, pp. 59
-
-
Fehlner, F.P.1
Mott, N.F.2
-
4
-
-
0346164881
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.57.437
-
A. Atkinson, Rev. Mod. Phys. 57, 437 (1985). RMPHAT 0034-6861 10.1103/RevModPhys.57.437
-
(1985)
Rev. Mod. Phys.
, vol.57
, pp. 437
-
-
Atkinson, A.1
-
5
-
-
79961068482
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.107.035502
-
N. Cai, G. Zhou, K. Müller, and D.E. Starr, Phys. Rev. Lett. 107, 035502 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.035502
-
(2011)
Phys. Rev. Lett.
, vol.107
, pp. 035502
-
-
Cai, N.1
Zhou, G.2
Müller, K.3
Starr, D.E.4
-
6
-
-
80053906727
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.84.125445
-
N. Cai, G. Zhou, K. Müller, and D.E. Starr, Phys. Rev. B 84, 125445 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.125445
-
(2011)
Phys. Rev. B
, vol.84
, pp. 125445
-
-
Cai, N.1
Zhou, G.2
Müller, K.3
Starr, D.E.4
-
7
-
-
0029183205
-
-
SUSCAS 0039-6028 10.1016/0039-6028(94)00643-1
-
M. Vermeersch, F. Malengreau, R. Sporken, and R. Caudano, Surf. Sci. 323, 175 (1995). SUSCAS 0039-6028 10.1016/0039-6028(94)00643-1
-
(1995)
Surf. Sci.
, vol.323
, pp. 175
-
-
Vermeersch, M.1
Malengreau, F.2
Sporken, R.3
Caudano, R.4
-
8
-
-
0001171551
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.59.R15605
-
D.R. Jennison, C. Verdozzi, P.A. Schultz, and M.P. Sears, Phys. Rev. B 59, R15605 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.R15605
-
(1999)
Phys. Rev. B
, vol.59
-
-
Jennison, D.R.1
Verdozzi, C.2
Schultz, P.A.3
Sears, M.P.4
-
9
-
-
0000778775
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.62.4707
-
L.P.H. Jeurgens, W.G. Sloof, F.D. Tichelaar, and E.J. Mittemeijer, Phys. Rev. B 62, 4707 (2000). PRBMDO 0163-1829 10.1103/PhysRevB.62.4707
-
(2000)
Phys. Rev. B
, vol.62
, pp. 4707
-
-
Jeurgens, L.P.H.1
Sloof, W.G.2
Tichelaar, F.D.3
Mittemeijer, E.J.4
-
10
-
-
0034292213
-
Ultrathin aluminum oxide films: Al-sublattice structure and the effect of substrate on ad-metal adhesion
-
DOI 10.1016/S0039-6028(00)00578-1
-
D.R. Jennison and A. Bogicevic, Surf. Sci. 464, 108 (2000). SUSCAS 0039-6028 10.1016/S0039-6028(00)00578-1 (Pubitemid 32033485)
-
(2000)
Surface Science
, vol.464
, Issue.2-3
, pp. 108-116
-
-
Jennison, D.R.1
Bogicevic, A.2
-
11
-
-
0037084849
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.65.085415
-
D.J. Siegel, L.G. Hector, and J.B. Adams, Phys. Rev. B 65, 085415 (2002). PRBMDO 0163-1829 10.1103/PhysRevB.65.085415
-
(2002)
Phys. Rev. B
, vol.65
, pp. 085415
-
-
Siegel, D.J.1
Hector, L.G.2
Adams, J.B.3
-
12
-
-
84861801749
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.108.226105
-
J. Kang, J. Zhu, C. Curtis, D. Blake, G. Glatzmaier, Y.H. Kim, and S.H. Wei, Phys. Rev. Lett. 108, 226105 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett. 108.226105
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 226105
-
-
Kang, J.1
Zhu, J.2
Curtis, C.3
Blake, D.4
Glatzmaier, G.5
Kim, Y.H.6
Wei, S.H.7
-
13
-
-
0037203508
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.89.276101
-
I. Popova, V. Zhukov, and J.J.T. Yates, Phys. Rev. Lett. 89, 276101 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.89.276101
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 276101
-
-
Popova, I.1
Zhukov, V.2
Yates, J.J.T.3
-
14
-
-
0037512473
-
-
SUSCAS 0039-6028 10.1016/S0039-6028(03)00111-0
-
A. Hellman, B. Razaznejad, Y. Yourdshahyan, H. Ternow, I. Zoric, and B.I. Lundqvist, Surf. Sci. 532-535, 126 (2003). SUSCAS 0039-6028 10.1016/S0039-6028(03)00111-0
-
(2003)
Surf. Sci.
, vol.532-535
, pp. 126
-
-
Hellman, A.1
Razaznejad, B.2
Yourdshahyan, Y.3
Ternow, H.4
Zoric, I.5
Lundqvist, B.I.6
-
15
-
-
18144407646
-
2 at A1(111): The role of spin selection rules
-
DOI 10.1103/PhysRevLett.94.036104, 036104
-
J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 94, 036104 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.94.036104 (Pubitemid 40618434)
-
(2005)
Physical Review Letters
, vol.94
, Issue.3
, pp. 1-4
-
-
Behler, J.1
Delley, B.2
Lorenz, S.3
Reuter, K.4
Scheffler, M.5
-
17
-
-
27744460065
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
-
G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
-
(1994)
Phys. Rev. B
, vol.49
, pp. 14251
-
-
Kresse, G.1
Hafner, J.2
-
18
-
-
2442537377
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
-
G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169
-
-
Kresse, G.1
Furthmuller, J.2
-
19
-
-
0011236321
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
-
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758
-
-
Kresse, G.1
Joubert, D.2
-
20
-
-
25744460922
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
-
P.E. Blochl, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blochl, P.E.1
-
21
-
-
84898411202
-
-
The smearing of the Fermi distribution with respect to method and amount of smearing for the multicomponent system (metal-oxide-molecule) were carefully tested. Besides Gaussian smearing, 1st and 2nd order Methfessel-Paxton smearing with a width of 0.02 and 0.2 eV together with Fermi smearing of width 0.02 eV were investigated. Only minor changes (less than 0.1 eV) in the adsorption energy was obtained.
-
The smearing of the Fermi distribution with respect to method and amount of smearing for the multicomponent system (metal-oxide-molecule) were carefully tested. Besides Gaussian smearing, 1st and 2nd order Methfessel-Paxton smearing with a width of 0.02 and 0.2 eV together with Fermi smearing of width 0.02 eV were investigated. Only minor changes (less than 0.1 eV) in the adsorption energy was obtained.
-
-
-
-
22
-
-
0031130539
-
-
THSFAP 0040-6090 10.1016/S0040-6090(96)09393-5
-
D.L. Medlin, K.F. McCarthy, R.Q. Hwang, S.E. Guthrie, and M.I. Baskes, Thin Solid Films 299, 110 (1997). THSFAP 0040-6090 10.1016/S0040-6090(96)09393-5
-
(1997)
Thin Solid Films
, vol.299
, pp. 110
-
-
Medlin, D.L.1
McCarthy, K.F.2
Hwang, R.Q.3
Guthrie, S.E.4
Baskes, M.I.5
-
23
-
-
77958177667
-
-
SCIEAS 0036-8075 10.1126/science.1190596
-
S.H. Oh, M.F. Chisholm, Y. Kauffmann, W.D. Kaplan, M. Rühle, and C. Scheu, Science 330, 489 (2010). SCIEAS 0036-8075 10.1126/science.1190596
-
(2010)
Science
, vol.330
, pp. 489
-
-
Oh, S.H.1
Chisholm, M.F.2
Kauffmann, Y.3
Kaplan, W.D.4
Rühle, M.5
Scheu, C.6
-
24
-
-
27744555983
-
Charging of metal atoms on ultrathin MgO/Mo(100) films
-
DOI 10.1103/PhysRevLett.94.226104, 226104
-
G. Pacchioni, L. Giordano, and M. Baistrocchi, Phys. Rev. Lett. 94, 226104 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.94.226104 (Pubitemid 41636635)
-
(2005)
Physical Review Letters
, vol.94
, Issue.22
, pp. 1-4
-
-
Pacchioni, G.1
Giordano, L.2
Baistrocchi, M.3
-
25
-
-
33745685795
-
2 charging on metal supported MgO
-
DOI 10.1021/jp0616415
-
H. Grönbeck, J. Phys. Chem. B 110, 11977 (2006). JPCBFK 1520-6106 10.1021/jp0616415 (Pubitemid 44024818)
-
(2006)
Journal of Physical Chemistry B
, vol.110
, Issue.24
, pp. 11977-11981
-
-
Gronbeck, H.1
-
26
-
-
41149153954
-
Activation of Al2O3 by a long-ranged chemical bond mechanism
-
DOI 10.1103/PhysRevLett.100.116801
-
A. Hellman and H. Grönbeck, Phys. Rev. Lett. 100, 116801 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.116801 (Pubitemid 351434238)
-
(2008)
Physical Review Letters
, vol.100
, Issue.11
, pp. 116801
-
-
Hellman, A.1
Gronbeck, H.2
-
27
-
-
50449104638
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.78.085426
-
P. Frondelius, A. Hellman, K. Honkala, H. Häkkinen, and H. Grönbeck, Phys. Rev. B 78, 085426 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.78.085426
-
(2008)
Phys. Rev. B
, vol.78
, pp. 085426
-
-
Frondelius, P.1
Hellman, A.2
Honkala, K.3
Häkkinen, H.4
Grönbeck, H.5
-
28
-
-
52649114343
-
-
CSRVBR 0306-0012 10.1039/b718768h
-
H.J. Freund and G. Pacchioni, Chem. Soc. Rev. 37, 2224 (2008). CSRVBR 0306-0012 10.1039/b718768h
-
(2008)
Chem. Soc. Rev.
, vol.37
, pp. 2224
-
-
Freund, H.J.1
Pacchioni, G.2
-
29
-
-
0036679406
-
Growth kinetics and mechanisms of aluminum-oxide films formed by thermal oxidation of aluminum
-
DOI 10.1063/1.1491591
-
L.P.H. Jeurgens, W.G. Sloof, F.D. Tichelaar, and E.J. Mittmeijer, J. Appl. Phys. 92, 1649 (2002). JAPIAU 0021-8979 10.1063/1.1491591 (Pubitemid 34924404)
-
(2002)
Journal of Applied Physics
, vol.92
, Issue.3
, pp. 1649
-
-
Jeurgens, L.P.H.1
Sloof, W.G.2
Tichelaar, F.D.3
Mittemeijer, E.J.4
-
30
-
-
84898447666
-
-
See Supplemental Material (SM) at for details of the considered systems, which includes Refs. [31-40]. Adsorption of (Equation presented) on (Equation presented) films supported on Al(111) were performed for four ((Equation presented)) and eight ((Equation presented)) layers of (Equation presented). The corresponding adsorption energies are 1.60 and 0.82 eV, respectively. Thus, very close to the (Equation presented) values. Calculations with a defect containing film (see SM) were performed with one (Equation presented) molecule adsorbed on a four layer (Equation presented) on Al(111). The adsorption energy was calculated to be 1.38, 1.30, and 1.83 eV for one Al defect at the interface, one O removed from the oxide, and two O removed from the oxide, respectively. The adsorption energy of (Equation presented) on this system without defects is 1.80 eV.
-
See Supplemental Material (SM) at http://link.aps.org/supplemental/10. 1103/PhysRevLett.112.146103 for details of the considered systems, which includes Refs. [31-40]. Adsorption of (Equation presented) on (Equation presented) films supported on Al(111) were performed for four ((Equation presented)) and eight ((Equation presented)) layers of (Equation presented). The corresponding adsorption energies are 1.60 and 0.82 eV, respectively. Thus, very close to the (Equation presented) values. Calculations with a defect containing film (see SM) were performed with one (Equation presented) molecule adsorbed on a four layer (Equation presented) on Al(111). The adsorption energy was calculated to be 1.38, 1.30, and 1.83 eV for one Al defect at the interface, one O removed from the oxide, and two O removed from the oxide, respectively. The adsorption energy of (Equation presented) on this system without defects is 1.80 eV.
-
-
-
-
34
-
-
9644301655
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.84.3650
-
X.G. Wang, A. Chaka, and M. Scheffler, Phys. Rev. Lett. 84, 3650 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.84.3650
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 3650
-
-
Wang, X.G.1
Chaka, A.2
Scheffler, M.3
-
37
-
-
63049104846
-
-
JPCCCK 1932-7447 10.1021/jp8076563
-
A. Hellman and H. Grönbeck, J. Phys. Chem. C 113, 3674 (2009). JPCCCK 1932-7447 10.1021/jp8076563
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 3674
-
-
Hellman, A.1
Grönbeck, H.2
-
38
-
-
0004033098
-
-
(Interscience Publishers, New York), Vol..
-
R.W.G. Wyckoff, Crystal Structures (Interscience Publishers, New York, 1963), Vol. 2.
-
(1963)
Crystal Structures
, vol.2
-
-
Wyckoff, R.W.G.1
-
39
-
-
0025400035
-
-
JACTAW 0002-7820 10.1111/j.1151-2916.1990.tb06541.x
-
R.H. French, J. Am. Ceram. Soc. 73, 477 (1990). JACTAW 0002-7820 10.1111/j.1151-2916.1990.tb06541.x
-
(1990)
J. Am. Ceram. Soc.
, vol.73
, pp. 477
-
-
French, R.H.1
-
40
-
-
3042845370
-
-
JCTLA5 0021-9517 10.1016/j.jcat.2004.04.020
-
M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat, J. Catal. 226, 54 (2004). JCTLA5 0021-9517 10.1016/j.jcat.2004.04.020
-
(2004)
J. Catal.
, vol.226
, pp. 54
-
-
Digne, M.1
Sautet, P.2
Raybaud, P.3
Euzen, P.4
Toulhoat, H.5
|