Trends in the dissociative oxygen adsorption energy and oxygen vacancy formation energy on cubic LaBO3 and SrBO3 perovskite (001) surfaces (where B = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) and their dependence on strain, d-band filling, and oxidation state were examined using density functional theory in the generalized gradient approximation. The effects of strain were found to be small compared to the effects of d-band filling and oxidations state. Electronic structure descriptors such as the d-band center of the B-atom were identified for trends in the dissociative oxygen adsorption energy and for the oxygen vacancy formation energy. A chemical correlation between these two reaction energies was also identified showing the trends in these reaction energies are not independent of each other.
REFERENCES
1.
E. C. C. d.
Souza
and R.
Muccillo
, Mater. Res.
13
, 385
–394
(2010
).2.
C.
Israel
, M. J.
Calderón
, and N. D.
Mathur
, Mater. Today
10
(10
), 24
–32
(2007
).3.
E.
Lombardo
and M.
Ulla
, Res. Chem. Intermed.
24
, 581
–592
(1998
).4.
J. L. G.
Fierro
, Catal. Today
8
(2
), 153
–174
(1990
).5.
H.
Tanaka
and M.
Misono
, Curr. Opin. Solid State Mater. Sci.
5
(5
), 381
–387
(2001
).6.
C. H.
Kim
, G.
Qi
, K.
Dahlberg
, and W.
Li
, Science
327
(5973
), 1624
–1627
(2010
).7.
J.
Suntivich
, K. J.
May
, H. A.
Gasteiger
, J. B.
Goodenough
, and Y.
Shao-Horn
, Science
334
(6061
), 1383
–1385
(2011
).8.
J. W.
Fergus
, Sens. Actuators B
123
(2
), 1169
–1179
(2007
).9.
T.
Qi
, S. V.
Levchenko
, J. W.
Bennett
, I.
Grinberg
, and A. M.
Rappe
, in Proceedings of the 2009 DoD High Performance Computing Modernization Program Users Group Conference
(IEEE Computer Society
, 2009
), pp. 197
–204
.10.
S.
Valencia
, Z.
Konstantinovic
, D.
Schmitz
, A.
Gaupp
, L.
Balcells
, and B.
Martínez
, Phys. Rev. B
84
(2
), 024413
(2011
).11.
N. D.
Mathur
, G.
Burnell
, S. P.
Isaac
, T. J.
Jackson
, B. S.
Teo
, J. L.
MacManus-Driscoll
, L. F.
Cohen
, J. E.
Evetts
, and M. G.
Blamire
, Nature (London)
387
(6630
), 266
–268
(1997
).12.
B.
Jugdersuren
, J. Appl. Phys.
109
(1
), 016109
(2011
).13.
L.
Pellegrino
, M.
Biasotti
, E.
Bellingeri
, C.
Bernini
, A. S.
Siri
, and D.
Marré
, Adv. Mater.
21
(23
), 2377
–2381
(2009
).14.
J.
Fleig
, F. S.
Baumann
, V.
Brichzin
, H. R.
Kim
, J.
Jamnik
, G.
Cristiani
, H. U.
Habermeier
, and J.
Maier
, Fuel Cells
6
(3–4
), 284
–292
(2006
).15.
S. B.
Adler
, Chem. Rev.
104
(10
), 4791
–4844
(2004
).16.
S. C.
Singhal
and K.
Kendall
, High-Temperature Solid Oxide Fuel Cells: Fundamentals, Design and Applications
, 1st ed. (Elsevier Science
, New York
, 2004
).17.
A. J.
Jacobson
, Chem. Mater.
22
(3
), 660
–674
(2009
).18.
J.
Fleig
, R.
Merkle
, and J.
Maier
, Phys. Chem. Chem. Phys.
9
(21
), 2713
–2723
(2007
).19.
R.
Merkle
and J.
Maier
, Top. Catal.
38
(1
), 141
–145
(2006
).20.
A.
Chroneos
, B.
Yildiz
, A.
Tarancón
, D.
Parfitt
, and J. A.
Kilner
, Energy Environ. Sci.
4
, 2774
–2789
(2011
).21.
E. A.
Kotomin
, Y. A.
Mastrikov
, E.
Heifets
, and J.
Maier
, Phys. Chem. Chem. Phys.
10
(31
), 4644
–4649
(2008
).22.
M. S. D.
Read
, M.
Saiful Islam
, G. W.
Watson
, F.
King
, and F. E.
Hancock
, J. Mater. Chem.
10
(10
), 2298
–2305
(2000
).23.
E. A.
Kotomin
, Y.
Mastrikov
, E.
Heifets
, R.
Merkle
, J.
Fleig
, J.
Maier
, A.
Gordon
, and J.
Felsteiner
, ECS Trans.
13
(26
), 301
–306
(2008
).24.
R.
Merkle
, Y. A.
Mastrikov
, E.
Heifets
, E. A.
Kotomin
, M.
Kukla
, and J.
Maier
, ECS Trans.
25
(2
), 2753
–2760
(2009
).25.
Y.
Choi
, D. S.
Mebane
, M. C.
Lin
, and M.
Liu
, Chem. Mater.
19
(7
), 1690
–1699
(2007
).26.
Y.
Choi
, M. C.
Lin
, and M.
Liu
, Angew. Chem. Int. Ed.
46
(38
), 7214
–7219
(2007
).27.
Y.-L.
Lee
, J.
Kleis
, J.
Rossmeisl
, and D.
Morgan
, Phys. Rev. B
80
(22
), 224101
–224101
(2009
).28.
Y.-L.
Lee
and D.
Morgan
, ECS Trans.
25
(2
), 2769
–2774
(2009
).29.
Y.-L.
Lee
, D.
Morgan
, J.
Kleis
, and J.
Rossmeisl
, ECS Trans.
25
(2
), 2761
–2767
(2009
).30.
L. C.
Grabow
, F.
Studt
, F.
Abild-Pedersen
, V.
Petzold
, J.
Kleis
, T.
Bligaard
, and J. K.
Nørskov
, Angew. Chem.
123
(20
), 4697
–4701
(2011
).31.
F.
Abild-Pedersen
, J.
Greeley
, F.
Studt
, J.
Rossmeisl
, T. R.
Munter
, P. G.
Moses
, E.
Skulason
, T.
Bligaard
, and J. K.
Nørskov
, Phys. Rev. Lett.
99
(1
), 016105
(2007
).32.
S.
Chrétien
and H.
Metiu
, Catal. Lett.
107
(3
), 143
–147
(2006
).33.
M.
Nolan
, V. S.
Verdugo
, and H.
Metiu
, Surf. Sci.
602
(16
), 2734
–2742
(2008
).34.
R. G. S.
Pala
and H.
Metiu
, J. Phys. Chem. C
111
(24
), 8617
–8622
(2007
).35.
R. G. S.
Pala
, W.
Tang
, M. M.
Sushchikh
, J.-N.
Park
, A. J.
Forman
, G.
Wu
, A.
Kleiman-Shwarsctein
, J.
Zhang
, E. W.
McFarland
, and H.
Metiu
, J. Catal.
266
(1
), 50
–58
(2009
).36.
V.
Shapovalov
and H.
Metiu
, J. Catal.
245
(1
), 205
–214
(2007
).37.
A.
Vojvodic
and J. K.
Norskov
, Science
334
(6061
), 1355
–1356
(2011
).38.
A.
Kushima
, S.
Yip
, and B.
Yildiz
, Phys. Rev. B
82
(11
), 115435
(2010
).39.
S.
Piskunov
, E.
Heifets
, T.
Jacob
, E. A.
Kotomin
, D. E.
Ellis
, and E.
Spohr
, Phys. Rev. B
78
(12
), 121406
(2008
).40.
R. A.
Evarestov
, E. A.
Kotomin
, Y. A.
Mastrikov
, D.
Gryaznov
, E.
Heifets
, and J.
Maier
, Phys. Rev. B
72
(21
), 214411
(2005
).41.
Y. A.
Mastrikov
, R.
Merkle
, E.
Heifets
, E. A.
Kotomin
, and J.
Maier
, J. Phys. Chem. C
114
(7
), 3017
–3027
(2010
).42.
L.
Wang
, T.
Maxisch
, and G.
Ceder
, Phys. Rev. B
73
(19
), 195107
(2006
).43.
L.
Yan
, B.
Kavaipatti
, S.
Wang
, H.
Du
, and P.
Salvador
, in MRS Proceedings
, San Francisco
, 2010
.44.
L.
Yan
, K. R.
Balasubramaniam
, K.-C.
Chang
, H.
You
, and P. A.
Salvador
, ECS Trans.
35
(1
), 2063
–2075
(2011
).45.
L.
Yan
, K. R.
Balasubramaniam
, S.
Wang
, H.
Du
, and P. A.
Salvador
, Solid State Ionics
194
(1
), 9
–16
(2011
).46.
G. J.
la O
, S.-J.
Ahn
, E.
Crumlin
, Y.
Orikasa
, M. D.
Biegalski
, H. M.
Christen
, and Y.
Shao-Horn
, Angew. Chem.
122
(31
), 5472
–5475
(2010
).47.
S. A.
Akhade
and J. R.
Kitchin
, Effects ofSstrain, d-Band Filling, and Oxidation State on the Bulk Electronic Structure of Cubic 3D Perovskites
(AIP
, 2011
).48.
S.
Schnur
and A.
Groß
, Phys. Rev. B
81
(3
), 033402
(2010
).49.
C. W.
Hills
, M. S.
Nashner
, A. I.
Frenkel
, J. R.
Shapley
, and R. G.
Nuzzo
, Langmuir
15
(3
), 690
–700
(1999
).50.
J. P.
Perdew
, J. A.
Chevary
, S. H.
Vosko
, K. A.
Jackson
, M. R.
Pederson
, D. J.
Singh
, and C.
Fiolhais
, Phys. Rev. B
46
(11
), 6671
(1992
).51.
D.
Vanderbilt
, Phys. Rev. B
41
(11
), 7892
(1990
).52.
See supplementary material at http://dx.doi.org/10.1063/1.4746117 for details.
53.
B.
Hinnemann
and E. A.
Carter
, J. Phys. Chem. C
111
(19
), 7105
–7126
(2007
).54.
Y. A.
Mastrikov
, E.
Heifets
, E. A.
Kotomin
, and J.
Maier
, Surf. Sci.
603
(2
), 326
–335
(2009
).55.
G.
Pilania
and R.
Ramprasad
, Surf. Sci.
604
(21–22
), 1889
–1893
(2010
).56.
J. K.
Nørskov
, J.
Rossmeisl
, A.
Logadottir
, L.
Lindqvist
, J. R.
Kitchin
, T.
Bligaard
, and H.
Jonsson
, J. Phys. Chem. B
108
(46
), 17886
–17892
(2004
).57.
J. R.
Kitchin
, J. K.
Nørskov
, M. A.
Barteau
, and J. G.
Chen
, J. Chem. Phys.
120
(21
), 10240
–10246
(2004
).58.
N.
İnoğlu
and J. R.
Kitchin
, Mol. Simul.
36
(7
), 633
–638
(2010
).59.
M.
Mavrikakis
, B.
Hammer
, and J. K.
Nørskov
, Phys. Rev. Lett.
81
(13
), 2819
–2822
(1998
).60.
J. R.
Kitchin
, J. K.
Nørskov
, M. A.
Barteau
, and J. G.
Chen
, Phys. Rev. Lett.
93
(15
), 156801
(2004
).61.
F.
Calle-Vallejo
, J. I.
Martínez
, J. M.
García-Lastra
, M.
Mogensen
, and J.
Rossmeisl
, Angew. Chem.
122
(42
), 7865
–7867
(2010
).© 2012 American Institute of Physics.
2012
American Institute of Physics
You do not currently have access to this content.
