Rational design of novel cathode materials in solid oxide fuel cells using first-principles simulations

Journal of Power Sources

Volumn 195, Issue 5, 2010, Pages 1441-1445

  Choi, YongMan ^a   Lin, M C ^b,c   Liu, Meilin ^a  

^a Georgia Institute of Technology   (United States)

^b EMORY UNIVERSITY   (United States)

^c NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

ABO3 type cathodes; First principles calculations; Ionic transport; Oxygen reduction; Solid oxide fuel cells

Indexed keywords

BULK TRANSPORT; CATALYTIC PROPERTIES; CATHODE MATERIALS; COMPUTATIONAL STUDIES; ENERGY FUTURE; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES SIMULATIONS; FUEL FLEXIBILITY; HIGH EFFICIENCY; HIGH ENERGY EFFICIENCY; IONIC TRANSPORTS; LOW TEMPERATURES; MATERIAL SYSTEMS; NEW MATERIAL; NOVEL CATHODE; OXYGEN REDUCTION; OXYGEN REDUCTION KINETICS; RATIONAL DESIGN; RENEWABLE FUELS; RENEWABLE SOURCES; SCREENING TECHNIQUES;

CHROMIUM; ELECTROLYTIC REDUCTION; ENERGY EFFICIENCY; HYDROCARBONS; IONIC CONDUCTION; MANGANESE; MANGANESE COMPOUNDS; MATERIALS; OXYGEN; RENEWABLE ENERGY RESOURCES; SOLID OXIDE FUEL CELLS (SOFC); TRANSPORT PROPERTIES;

CATHODES;

EID: 71549149679     PISSN: 03787753     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpowsour.2009.09.017     Document Type: Article

References (43)

1. Minh N.Q., and Takahashi T. Science and Technology of Ceramic Fuel Cells (1995), Elsevier, Amsterdam
2. Singhal S.C., and Kendall K. High-temperature Solid Oxide Fuel Cells: Fundamentals, Design and Applications (2003), Elsevier Science
3. Choi Y., Mebane D.S., Wang J.-H., and Liu M. Top. Catal. 46 (2007) 386-401
4. Xia C., and Liu M. Adv. Mater. 14 (2002) 521-523
5. Steele B.C.H., and Heinzel A. Nature 414 (2001) 345-352
6. Takeda Y., Kanno R., Noda M., Tomida Y., and Yamamoto O. J. Electrochem. Soc. 134 (1987) 2656-2661
7. Choi Y., Lin M.C., and Liu M. Angew. Chem. Int. Ed. 46 (2007) 7214-7219
8. Choi Y., Mebane D.S., Lin M.C., and Liu M. Chem. Mater. 19 (2007) 1690-1699
9. Choi Y., Lynch M.E., Lin M.C., and Liu M. J. Phys. Chem. C 113 (2009) 7290-7297
10. Kilner J.A. Faraday Discuss. 134 (2007) 9-15
11. Maier J. Solid State Ionics 112 (1998) 197-228
12. De Souza R.A., and Kilner J.A. Solid State Ionics 106 (1998) 175-187
13. De Souza R.A., and Kilner J.A. Solid State Ionics 126 (1999) 153-161
14. Cherry M., Islam M.S., and Catlow C.R.A. J. Solid State Chem. 118 (1995) 125-132
15. Islam M.S. J. Mater. Chem. 10 (2000) 1027-1038
16. Islam M.S. Solid State Ionics 154-155 (2002) 75-85
17. Tealdi C., Malavasi L., Fisher C.A.J., and Islam M.S. J. Phys. Chem. B 110 (2006) 5395-5402
18. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558-561
19. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169-11186
20. Blöchl P.E. Phys. Rev. B 50 (1994) 17953-17979
21. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244-13249
22. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188-5192
23. Evarestov R.A., Kotomin E.A., Mastrikov Y.A., Gryaznov D., Heifets E., and Maier J. Phys. Rev. B 72 (2005) 214411
24. Mastrikov Y.A., Heifets E., Kotomin E.A., and Maier J. Surf. Sci. 603 (2009) 326-335
25. Predith A., and Ceder G. In: Wachsman E.D., Weppner W., Traversa E., Liu M., Vanysek P., and Yamazoe N. (Eds). Proceedings of the Symposium on Solid-state Ionic Devices: Solid-state Ionic Devices II: Ceramic Sensors, vol. 2000-32 (2001), Electrochemical Society, Pennington, NJ 182-189
26. Kovaleva N.N., Gavartin J.L., Shluger A.L., Boris A.V., and Stoneham A.M. J. Exp. Theor. Phys. 94 (2002) 178-190
27. Ravindran P., Kjekshus A., Fjellvag H., Delin A., and Eriksson O. Phys. Rev. B 65 (2002) 064445
28. Evarestov R.A., Kotomin E.A., Heifets E., Maier J., and Borstel G. Solid State Commun. 127 (2003) 367-371
29. Evarestov R.A., Kotomin E.A., Fuks D., Felsteiner J., and Maier J. Appl. Surf. Sci. 238 (2004) 457-463
30. Kotomin E.A., Mastrikov Y.A., Heifets E., and Maier J. Phys. Chem. Chem. Phys. 10 (2008) 4644-4649
31. Kuo J.H., Anderson H.U., and Sparlin D.M. J. Solid State Chem. 83 (1989) 52-60
32. Mizusaki J., Mori N., Takai H., Yonemura Y., Minamiue H., Tagawa H., Dokiya M., Inaba H., Naraya K., Sasamoto T., and Hashimoto T. Solid State Ionics 129 (2000) 163-177
33. Pornprasertsuk R., Cheng J., Huang H., and Prinz F.B. Solid State Ionics 178 (2007) 195-205
34. Shimojo F., and Okazaki H. J. Phys. Soc. Jpn. 61 (1992) 4106-4118
35. Laidler K.J. Chemical Kinetics. 3rd ed. (1997), Benjamin Cummings, Massachusetts
36. Andersson D.A., Simak S.I., Skorodumova N.V., Abrikosov I.A., and Johansson B. Proc. Natl. Acad. Sci. U.S.A. 103 (2006) 3518-3521
37. Henkelman G., Uberuaga B.P., and Jónsson H. J. Chem. Phys. 113 (2000) 9901-9904
38. Jiang Y., Adams J.B., and Schilfgaarde M.V. J. Chem. Phys. 123 (2005) 064701
39. Greeley J., Jaramillo T.F., Bonde J., Chorkendorff I., and Nørskov J.K. Nat. Mater. 5 (2005) 909-913
40. Sabatier P. Deutschen Chem. Gesellschaft 44 (1911) 1984-2001
41. De Souza R.A. Phys. Chem. Chem. Phys. 8 (2006) 890-897
42. Fullarton I.C., Kilner J.A., Steele B.C.H., and Middleton P.H. In: Ramanarayanan T.A., Worrell W.L., and Tuller H.L. (Eds). Proceedings of the 2nd International Symposium on Ionic and Mixed Conducting Ceramics, vol. 94-12 (1994), Electrochemical Society, Pennington, NJ 9-26
43. Pornprasertsuk R., Ramanarayanan P., Musgrave C.B., and Prinz F.B. J. Appl. Phys. 98 (2005) 103513