Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials

Energy and Environmental Science

Volumn 4, Issue 12, 2011, Pages 4933-4937

  Pavone, Michele ^a   Ritzmann, Andrew M ^a   Carter, Emily A ^a,b  

^a Princeton University   (United States)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BULK DIFFUSIONS; DESIGN PRINCIPLES; OXIDE IONS; OXIDE-ION CONDUCTIVITY; QUANTUM MECHANICAL ANALYSIS; SOFC CATHODE MATERIAL; SOLID OXIDE; TRANSITION-METAL OXIDES;

CATHODES; CHROMIUM; MANGANESE; MECHANICAL DRIVES; OXYGEN VACANCIES; PEROVSKITE; QUANTUM THEORY; SOLID OXIDE FUEL CELLS (SOFC); TRANSITION METALS;

TRANSITION METAL COMPOUNDS;

CHROMIUM; COBALT; DIFFUSION; FUEL CELL; ION; MANGANESE; PEROVSKITE; QUANTUM MECHANICS;

EID: 82555161594     PISSN: 17545692     EISSN: 17545706     Source Type: Journal    
DOI: 10.1039/c1ee02377b     Document Type: Article

References (71)

1. E. D. Wachsman S. C. Singhal Am. Ceram. Soc. Bull. 2010 89 23
2. A. Boudghene Stambouli E. Traversa Renewable Sustainable Energy Rev. 2002 6 433 455
3. B. C. H. Steele A. Heinzel Nature 2001 414 345 352
4. J. C. Ruiz-Morales D. Marrero-L C. Savaniud S. N. Savvin Energy Environ. Sci. 2010 3 1670 1681
5. Q. Liu X. Dong G. Xiao F. Zhao F. Chen Adv. Mater. 2010 22 5478
6. L. Yang S. Wang K. Blinn M. Liu Z. Liu Z. Cheng M. Liu Science 2009 326 126 129
7. S. B. Adler Chem. Rev. 2004 104 4791 4843
8. C. Sun R. Hui J. Roller J. Solid State Electrochem. 2009 14 1125
9. A. J. Jacobson Chem. Mater. 2010 22 660 674
10. A. Orera P. R. Slater Chem. Mater. 2010 22 675 690
11. S. P. Jiang, J. Li, in Solid Oxide Fuel Cells: Materials Properties and Performance, ed., J. W Fergus, R. Hui, X. Li, D. P. Wilkinson, J. Zhang, CRC Press, 2009, pp. 131-177
12. M. E. Lynch L. Yang W. Qin J.-J. Choi M. Liu K. Blinn M. Liu Energy Environ. Sci. 2011 4 2249 2258
13. A. Chroneos B. Yildiz A. Tarancon D. Parfitt J. A. Kilner Energy Environ. Sci. 2011 4 2774
14. J. A. Kilner R. A. De Souza I. C. Fullarton Solid State Ionics 1996 86-88 703 709
15. R. Merkle J. Maier H. J. M. Bouwmeester Angew. Chem., Int. Ed. 2004 43 5069 5073
16. T. Ishigaki S. Yamauchi K. Kishio J. Mizusaki K. Fueki J. Solid State Chem. 1988 73 179 187
17. M. Saiful Islam Solid State Ionics 2002 154-155 75 85
18. J. A. Kilner, A. Berenov, J. Rossiny, in Perovskite Oxide for Solid Oxide Fuel Cells, ed., T. Ishihara, Springer, 2009, pp. 95-116
19. J. Nowotny M. Rekas J. Am. Ceram. Soc. 1998 81 67
20. J. Mizusaki M. Yoshihiro S. Yamauchi K. Fueki J. Solid State Chem. 1985 58 257 266
21. J. Mizusaki Y. Mima S. Yamauchi K. Fueki J. Solid State Chem. 1989 80 102 111
22. T. Ishigaki S. Yamauchi J. Mizusaki K. Fueki H. Naito T. Adachi J. Solid State Chem. 1984 55 50 53
23. T. Ishigaki S. Yamauchi J. Mizusaki K. Fueki H. Tamura J. Solid State Chem. 1984 54 100 107
24. Y.-L. Lee J. Kleis J. Rossmeisl D. Morgan Phys. Rev. B: Condens. Matter Mater. Phys. 2009 80 224101
25. Y. A. Mastrikov M. M. Kuklja E. A. Kotomin J. Maier Energy Environ. Sci. 2010 3 1544 1550
26. M. E. Arroyo y de Dompablo Y.-L. Lee D. Morgan Chem. Mater. 2010 22 906 913
27. W. L. Huang Q. Zhu W. Ge H. Li Comput. Mater. Sci. 2011 50 1800 1805
28. Y.-Lin Lee J. Kleis J. Rossmeisl Y. Shao-Horn D. Morgan Energy Environ. Sci. 2011 4 3966
29. A. B. Muñoz-García M. Pavone E. A. Carter Chem. Mater. 2011 10.2011/cm201799c
30. V. M. Goldschmidt Akad. Oslo I. Mat. Natur. 1926 2 7
31. H. P. S. Corrêa C. O. Paiva-Santos L. F. Setz L. G. Martinez S. R. H. Mello-Castanho M. T. D. Orlando Powder Diffr. 2008 23 S18
32. J. Rodriguez-Carvajal M. Hennion F. Moussa A. H. Moudden L. Pinsard A. Revcolevschi Phys. Rev. B 1996 R3189
33. M. Marezio P. D. Dernier Mater. Res. Bull. 1971 6 23
34. P. G. Radaelli S.-W. Cheong Phys. Rev. B: Condens. Matter 2002 66 094408
35. J. J. Neumeier Hirotoshi Terashita Phys. Rev. B: Condens. Matter Mater. Phys. 2004 70 214435
36. F. Moussa M. Hennion J. Rodriguez-Carvajal H. Moudden L. Pinsard A. Revcolevschi Phys. Rev. B: Condens. Matter 1996 54 15149
37. W. C. Koehler E. O. Wollan J. Phys. Chem. Solids 1957 2 100
38. M. Abbate J. C. Fuggle A. Fujimori L. H. Tjeng C. T. Chen R. Potze G. A. Sawatzky H. Eisaki S. Uchida Phys. Rev. B: Condens. Matter 1993 47 16124 16130
39. 3 are ongoing
40. A. C. Momin E. B. Mirza M. D. Mathews J. Mater. Sci. Lett. 1991 10 1246
41. S. P. Jiang J. Mater. Sci. 2008 43 6799 6833
42. M. Yashima, in Perovskite Oxide for Solid Oxide Fuel Cells, ed., T. Ishihara, Springer, 2009, pp. 95-116
43. F. A. Kröger H. J. Vink Solid State Phys. 1956 3 273 301
44. P. Hohenberg W. Kohn Phys. Rev. 1964 136 B864
45. W. Kohn L. J. Sham Phys. Rev. 1965 140 A1133
46. J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 1996 77 3865
47. E. A. Carter Science 2008 321 800
48. P. Huang E. A. Carter Annu. Rev. Phys. Chem. 2008 59 261
49. A. I. Liechtenstein V. I. Anisimov J. Zaanen Phys. Rev. B: Condens. Matter 1995 52 R5467
50. N. J. Mosey P. Liao E. A. Carter J. Chem. Phys. 2008 129 14103
51. N. J. Mosey E. A. Carter Phys. Rev. B: Condens. Matter Mater. Phys. 2007 76 155123
52. J. Heyd G. E. Scuseria M. Ernzerhof J. Chem. Phys. 2006 124 219906
53. G. Kresse J. Hafner Phys. Rev. B: Condens. Matter 1993 48 13115
54. G. Kresse J. Furthmüller Phys. Rev. B: Condens. Matter 1996 54 11169
55. G. Kresse J. Furthmüller Comput. Mater. Sci. 1996 6 15
56. X. Yang J. T. S. Irvine J. Mater. Chem. 2008 18 2349 2354
57. D. M. Bastidas S. Tao J. T. S. Irvine J. Mater. Chem. 2006 16 1603
58. S. Tao J. T. S. Irvine Nat. Mater. 2003 2 320
59. R. F. W. Bader Acc. Chem. Res. 1985 18 9
60. W. Tang E. Sanville G. Henkelman J. Phys.: Condens. Matter 2009 21 84204
61. R. L. Cook A. F. Sammels Solid State Ionics 1991 45 311 321
62. J. B. Goodenough Phys. Rev. 1955 100 564 573
63. N. Q. Minh J. Am. Ceram. Soc. 1993 76 563 88
64. P. Herve Tchoua Ngamou N. Bahlawane Chem. Mater. 2010 22 4158 4165
65. H. Kang J. L. Beauchamp J. Am. Chem. Soc. 1986 108 5663
66. C. E. Moore, Ionization Potentials and Ionization Limits Derived from the Analyses of Optical Spectra, Nat. Stand. Ref. Data Ser., Nat. Bur. Stand. (U.S.), 1970
67. E. A. Carter W. A. Goddard III J. Phys. Chem. 1988 92 5679
68. E. A. Carter W. A. Goddard III J. Phys. Chem. 1988 92 2109
69. V. V. Kharton A. P. Viskup D. M. Bochkov E. N. Naumovich O. P. Reut Solid State Ionics 1998 110 61 68
70. G. Coffey J. Hardy O. Marina L. Pederson P. Rieke E. Thomsen Solid State Ionics 2004 175 73 78
71. K. Momma F. Izumi J. Appl. Crystallogr. 2008 41 653 658