Ab initio evaluation of oxygen diffusivity in LaFeO3: The role of lanthanum vacancies

MRS Communications

Volumn 3, Issue 3, 2013, Pages 161-166

  Ritzmann, Andrew M ^a   Muñoz García, Ana B ^b   Pavone, Michele ^b   Keith, John A ^a   Carter, Emily A ^a  

^a Princeton University   (United States)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CATHODES; DIFFUSION IN GASES; LANTHANUM; LANTHANUM ALLOYS; OXYGEN; SOLID OXIDE FUEL CELLS (SOFC);

CATH-ODE MATERIALS; CATHODE POLARIZATION; ELECTRICITY GENERATION; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; HIGH OPERATING TEMPERATURE; OXYGEN DIFFUSION COEFFICIENTS; OXYGEN DIFFUSIVITY; SOLID OXIDE FUEL CELLS (SOFCS);

CALCULATIONS;

EID: 84885675839     PISSN: 21596859     EISSN: 21596867     Source Type: Journal    
DOI: 10.1557/mrc.2013.28     Document Type: Article

References (25)

1. N.Q. Minh: Ceramic fuel cells. J. Am. Ceram. Soc. 76, 563-588 (.1993
2. S.B. Adler: Factors governing oxygen reduction in solid oxide fuel cell cathodes. Chem. Rev. 104, 4791-4844 (.2004
3. B.C.H. Steele and A. Heinzel: Materials for fuel-cell technologies. Nature 414, 345-352 (.2001
4. K. Huang, J. Wan, and J.B. Goodenough: Oxide-ion conducting ceramics for solid oxide fuel cells. J. Mater. Sci. 36, 1093-1098 (.2001
5. D. Rembelski, J.P. Viricelle, L. Combemale, and M. Rieu: Characterization and comparison of different cathode materials for SC-SOFC: LSM, BSCF, SSC, and LSCF. Fuel Cells 12, 256-264 (.2012
6. M.M. Kuklja, E.A. Kotomin, R. Merkle, Y.A. Mastrikov, and J. Maier: Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells. Phys. Chem. Chem. Phys. 15, 5443-5471 (.2013
7. Z. Lu, J. Hardy, J. Templeton, and J. Stevenson: Extended reaction zone of La0.6Sr0.4Co0.2Fe0.8O3 cathode for solid oxide fuel cell. J. Power Sources 198, 90-94 (.2012
8. T. Striker, J. Ruud, Y. Gao, W. Heward, and C. Steinbruchel: A-site deficiency, phase purity and crystal structure in lanthanum strontium ferrite powders. Solid State Ionics 178, 1326-1336 (.2007
9. Y.-L. Lee, J. Kleis, J. Rossmeisl, and D. Morgan: Ab initio energetics of LaBO3 (.001) (.B = Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes. Phys. Rev. B 80, 224101 (.2009
10. M. Pavone, A.M. Ritzmann, and E.A. Carter: Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials. Energy Env. Sci. 4, 4933-4937 (.2011
11. A. Jones and M.S. Islam: Atomic-scale insight into LaFeO3 Perovskite: Defect nanoclusters and ion migration. J. Phys. Chem. C 112, 4455-4462 (.2008
12. A.M. Ritzmann, A.B. Mu?oz-Garc?a, M. Pavone, J.A. Keith, and E.A. Carter: Ab initio DFT + U analysis of oxygen vacancy formation and migration in La1?xSrxFeO3 (.x = 0, 0.25, 0.50). Chem. Mater., in press (.2013) doi: 10.1021/cm401052w.
13. Y.A. Mastrikov, R. Merkle, E.A. Kotomin, M.A. Kuklja, and J. Maier: Formation and migration of oxygen vacancies in La1?xSrxCo1?yFeyO3: Insight from ab initio calculations and comparison with Ba1?xSrxCo1?yFeyO3. Phys. Chem. Chem. Phys. 15, 911-918 (.2013
14. J. Mizusaki, M. Yoshihiro, S. Yamauchi, and K. Fueki: Nonstoichiometry and defect structure of the perovskite-type oxides La1?xSrxFeO3?d. J. Solid State Chem. 58, 257-266 (.1985
15. V.I. Anisimov, J. Zaanen, and O.K. Andersen: Band theory and Mott insulators - Hubbard-U instead of Stoner-I. Phys. Rev. B 44, 943-954 (.1991
16. N.J. Mosey, P. Liao, and E.A. Carter: Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations. J. Chem. Phys 129, 014103 (.2008
17. J.P. Perdew, K. Burke, and M. Ernzerhof: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (.1996
18. G. Kresse and J. Furthmüller: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186 (.1996
19. R.F.W. Bader: Atoms in Molecules: A Quantum Theory (.Oxford University Press, New York, 1994
20. Wolfram Research, Inc.; Mathematica Version 9.0 (.Champaign, IL, 2013
21. T. Ishigaki, S. Yamauchi, J. Mizusaki, K. Fueki, H. Naito, and T. Adachi: Diffusion of oxide ions in LaFeO3 single crystal. J. Solid State Chem. 55, 50-53 (.1984
22. K.A. Marino and E.A. Carter: First-principles characterization of Ni diffusion kinetics in ?-NiAl. Phys. Rev. B 78, 184105 (.2008
23. A.B. Mu?oz-Garc?a, M. Pavone, A.M. Ritzmann, and E.A. Carter: Oxide ion transport in Sr2Fe1.5Mo0.5O6, a mixed ion-electron conductor: New insights from first principles modeling. Phys. Chem. Chem. Phys. 15, 6250-6259 (.2013
24. M. Marezio and P.D. Dernier: The bond lengths in LaFeO3, MRS Bull. 6, 23-29 (.1971
25. K. Momma and F. Izumi: VESTA: A three-dimensional visualization system for electronic and structural analysis. J. Appl. Crystallogr. 41, 653-658 (.2008s