First principles modeling of oxygen mobility in perovskite SOFC cathode and oxygen permeation membrane materials

ECS Transactions

Volumn 35, Issue 2 PART 2, 2011, Pages 823-830

  Kotomin, E A ^a,b   Merkle, R ^a   Mastrikov, Yu A ^b,c   Kuklja, M M ^c   Maier, J ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF LATVIA   (Latvia)

^c UNIVERSITY OF MARYLAND   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC RELAXATION; CANDIDATE MATERIALS; CHARGE REDISTRIBUTION; COVALENCIES; FIRST-PRINCIPLES DFT CALCULATIONS; FIRST-PRINCIPLES MODELING; IONIC RADIUS; MIGRATION BARRIERS; OXYGEN MIGRATION; OXYGEN MOBILITY; OXYGEN PERMEATION MEMBRANES; OXYGEN VACANCY MIGRATION; PERMEATION MEMBRANES; TOLERANCE FACTOR; TRANSITION STATE;

ACTIVATION ENERGY; BARIUM; CATHODES; CHEMICAL BONDS; COBALT COMPOUNDS; DENSITY FUNCTIONAL THEORY; MEMBRANES; OXYGEN; PEROVSKITE;

SOLID OXIDE FUEL CELLS (SOFC);

EID: 84855329708     PISSN: 19385862     EISSN: 19386737     Source Type: Conference Proceeding    
DOI: 10.1149/1.3570063     Document Type: Conference Paper

References (21)

1. Y. Teraoka, H.-M. Zhang, S. Furukawa and N. Yamazoe, Chem. Lett., 1985, 1743 (1985).
2. H. Kruidhof, H. J. M. Bouwmeester, R. H. E. van Doorn and A. J. Burggraaf, Solid State Ionics, 63, 816 (1993).
3. V. V. Kharton, E. N. Naumovich, A. V. Nikolaev, V. V. Astashko and A. A. Vechei, Russ. J. Electrochem., 29, 1039 (1993).
4. V. V. Kharton, L. Shuangbao, A. V. Kovalevsky, A. P. Viskup, E. N. Naumovich and A. Tonoyan, Mater. Chem. Phys., 53, 6 (1998).
5. Z. Shao, W. Yang, Y. Cong, H. Dong, J. Tong and G. Xiong, J. Membr. Sci., 172, 177 (2000).
6. Z. Shao and S. M. Haile, Nature, 431, 170 (2004).
7. L. Wang, R. Merkle and J. Maier, J. Electrochem. Soc., 157, B1802 (2010).
8. L. Wang, R. Merkle, J. Maier, T. Acatürk and U. Starke, Appl. Phys. Lett., 94, 071908 (2009).
9. T. Ishigaki, S. Yamauchi, K. Kishio, J. Mizusaki and K. Fueki, J. Solid State Chem., 73, 179 (1988).
10. R. A. De Souza and J. A. Kilner, Solid State Ionics, 106, 175 (1998).
11. E. A. Kotomin, Y. A. Mastrikov, M. M. Kuklja, R. Merkle, A. Roytburd and J. Maier, Solid State Ionics (2010) in press, doi: 10.1016/j.ssi.2010.10.011
12. S. Ganopadhyay, A. E. Masunov, T. Inerbaev, J. Mesit, R. K. Guha, A. K. Sleiti and J. S. Kapat, Solid State Ionics, 181, 1067 (2010).
13. H. Zhao, N. Xu, Y. Cheng, W. Wei, N. Chen, W. Ding, X. Lu and F. Li, J. Phys. Chem. C, 114, 17975 (2010).
14. A.G. Kresse and J. Furthmueller, VASP the Guide, Univ. Vienna (2003).
15. B. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
16. C. H. J. Monkhorst and J. D. Pack, Phys. Rev. B, 13, 5188 (1976).
17. G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci., 36, 354 (2006).
18. R. D. Shannon, Acta Crystallogr. Sect. A, 32, 751 (1976).
19. J. A. Kilner and R. J. Brook, Solid State Ionics, 6, 237 (1982).
20. S. Svarcová, K. Wiik, J. Tolchard, H. J. M. Bouwmeester, and T. Grande, Solid State Ionics, 178, 1787 (2008).
21. T. Ishihara, H. Matsuda and Y. Takita, J. Am. Chem. Soc., 116, 3801 (1994).