Obtaining mixed ionic/electronic conductivity in perovskite oxides in a reducing environment: A computational prediction for doped SrTiO3

Solid State Ionics

Volumn 228, Issue , 2012, Pages 37-45

  Suthirakun, Suwit ^a   Ammal, Salai Cheettu ^a   Xiao, Guoliang ^a   Chen, Fanglin ^a   Huang, Kevin ^a   Zur Loye, Hans Conrad ^b   Heyden, Andreas ^a  

^a The Department of Mechanical Engineering   (United States)

^b UNIVERSITY OF SOUTH CAROLINA   (United States)

Author keywords

Density functional theory; Doped SrTiO3; Mixed ionic electronic conductivity; Solid oxide fuel cell anode

Indexed keywords

AB INITIO THERMODYNAMICS; COMPUTATIONAL PREDICTIONS; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY OF STATE; DOPING SITES; ELECTRONIC CONDUCTIVITY; HIGH TEMPERATURE; LOW OXYGEN PARTIAL PRESSURE; N-DOPED; N-TYPE DOPANTS; N-TYPE DOPING; OXYGEN-ION DIFFUSION; P-TYPE; PEROVSKITE OXIDES; REDUCING CONDITIONS; REDUCING ENVIRONMENT; SOLID OXIDE FUEL CELL ANODES; SRTIO; VACANCY CLUSTERING;

ANODIC OXIDATION; CALCULATIONS; CHARGE CARRIERS; DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTIVITY; PEROVSKITE; PHASE STABILITY; SEMICONDUCTOR DOPING; SOLID OXIDE FUEL CELLS (SOFC);

STRONTIUM TITANATES;

EID: 84867428303     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2012.09.013     Document Type: Article

References (62)

1. D. Sarantaridis, and A. Atkinson Fuel Cells 7 2007 246
2. T. Iwata J. Electrochem. Soc. 143 1996 1521
3. A. Tsoga, A. Naoumidis, and P. Nikolopoulos Acta Mater. 44 1996 3679
4. D. Simwonis, F. Tietz, and D. Stover Solid State Ionics 132 2000 241
5. M. Guillodo, P. Vernoux, and J. Fouletier Solid State Ionics 127 2000 99
6. Y.B. Lin, Z.L. Zhan, and S.A. Barnett J. Power. Sources 158 2006 1313
7. D. Neagu, and J.T.S. Irvine Chem. Mater. 22 2010 5042
8. S.W. Tao, and J.T.S. Irvine Nat. Mater. 2 2003 320
9. Y.H. Huang, R.I. Dass, Z.L. Xing, and J.B. Goodenough Science 312 2006 254
10. D.P. Fagg, V.V. Kharton, A.V. Kovalevsky, A.P. Viskup, E.N. Naumovich, and J.R. Frade J. Eur. Ceram. Soc. 21 2001 1831
11. S.Q. Hui, and A. Petric J. Eur. Ceram. Soc. 22 2002 1673
12. T. Ishihara, H. Matsuda, and Y. Takita J. Am. Chem. Soc. 116 1994 3801
13. M. Feng, and J.B. Goodenough Eur. J. Solid State Inorg. Chem. 31 1994 663
14. K.Q. Huang, M. Feng, J.B. Goodenough, and M. Schmerling J. Electrochem. Soc. 143 1996 3630
15. A. Sin, E. Kopnin, Y. Dubitsky, A. Zaopo, A.S. Arico, L.R. Gullo, D. La Rosa, and V. Antonucci J. Power. Sources 145 2005 68
16. P. Vernoux, E. Djurado, and M. Guillodo J. Am. Ceram. Soc. 84 2001 2289
17. J. Canales-Vazquez, S.W. Tao, and J.T.S. Irvine Solid State Ionics 159 2003 159
18. O.A. Marina, N.L. Canfield, and J.W. Stevenson Solid State Ionics 149 2002 21
19. J. Canales-Vazquez, J.C. Ruiz-Morales, J.T.S. Irvine, and W.Z. Zhou J. Electrochem. Soc. 152 2005 A1458
20. R.J. Gorte, and J.M. Vohs Curr. Opin. Colloid Interface Sci. 14 2009 236
21. U. Balachandran, and N.G. Eror J. Electrochem. Soc. 129 1982 1021
22. A.M.J. Seuter Philips Res. Repts 1974 1
23. R. Moos, and K.H. Hardtl J. Am. Ceram. Soc. 80 1997 2549
24. R. Moos, T. Bischoff, W. Menesklou, and K.H. Hardtl J. Mater. Sci. 32 1997 4247
25. D. Neagu, and J.T.S. Irvine Chem. Mater. 23 2011 1607
26. J.B. Goodenough, and Y.H. Huang J. Power. Sources 173 2007 1
27. T. Kolodiazhnyi, and A. Petric J. Electroceram. 15 2005 5
28. M.J. Akhtar, Z.U.N. Akhtar, R.A. Jackson, and C.R.A. Catlow J. Am. Ceram. Soc. 78 1995 421
29. C.H. Park, and D.J. Chadi Phys. Rev. B: Condens. Matter 57 1998 R13961
30. H. Donnerberg, and A. Birkholz J. Phys. Condens. Matter 12 2000 8239
31. M. Tsukada, C. Satoko, and H. Adachi J. Phys. Soc. Jpn. 48 1980 200
32. A. Stashans, and F. Vargas Mater. Lett. 50 2001 145
33. S. Suthirakun, S.C. Ammal, G. Xiao, F. Chen, H.C. Zur Loye, and A. Heyden Phys. Rev. B: Condens. Matter 84 2011
34. D. Ricci, G. Bano, G. Pacchioni, and F. Illas Phys. Rev. B: Condens. Matter 68 2003
35. J.N. Yun, Z.Y. Zhang, J.F. Yan, and W. Zhao J. Appl. Phys. 107 2010
36. W. Sugimoto, M. Shirata, M. Takemoto, S. Hayami, Y. Sugahara, and K. Kuroda Solid State Ionics 108 1998 315
37. T. Ishihara Perovskite Oxide for Solid Oxide Fuel Cells 2009 Springer New York
38. K. Vidyasagar, A. Reller, J. Gopalakrishnan, and C.N.R. Rao J. Chem. Soc., Chem. Commun. 1985 7
39. J.A. Kilner Solid State Ionics 129 2000 13
40. T. Ishihara, and H. Matsuda Solid State Ionics 86-8 1996 197
41. P.R. Slater, J.T.S. Irvine, T. Ishihara, and Y. Takita J. Solid State Chem. 139 1998 135
42. J.C. Ruiz-Morales, J. Canales-Vazquez, C. Savaniu, D. Marrero-Lopez, W.Z. Zhou, and J.T.S. Irvine Nature 439 2006 568
43. G. Xiao, X. Dong, K. Huang, and F. Chen Mater. Res. Bull 46 2011 57
44. X. Li, H.L. Zhao, F. Gao, N. Chen, and N.S. Xu Electrochem. Commun. 10 2008 1567
45. X. Li, H.L. Zhao, N.S. Xu, X. Zhou, C.J. Zhany, and N. Chen Int. J. Hydrogen Energy 34 2009 6407
46. G. Kresse, and J. Furthmuller Phys. Rev. B: Condens. Matter 54 1996 11169
47. G. Kresse, and D. Joubert Phys. Rev. B: Condens. Matter 59 1999 1758
48. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
49. H.J. Monkhorst, and J.D. Pack Phys. Rev. B: Condens. Matter 13 1976 5188
50. Y.A. Abramov, V.G. Tsirelson, V.E. Zavodnik, S.A. Ivanov, and B.I. D. Acta Crystallogr. B 51 1995 942
51. K. van Benthem, C. Elsasser, and R.H. French J. Appl. Phys. 90 2001 6156
52. J. Robertson, K. Xiong, and S.J. Clark Thin Solid Films 496 2006 1
53. C. Zhang, C.L. Wang, J.C. Li, K. Yang, Y.F. Zhang, and Q.Z. Wu Mater. Chem. Phys. 107 2008 215
54. G. Hautier, S.P. Ong, A. Jain, C.J. Moore, and G. Ceder Phys. Rev. B: Condens. Matter 85 2012
55. S. Ohta, T. Nomura, H. Ohta, and K. Koumoto J. Appl. Phys. 97 2005 034106
56. S.C. Ammal, and A. Heyden J. Chem. Phys. 133 2010 164703
57. J.K. Norskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, and H. Jonsson J. Phys. Chem. B 108 2004 17886
58. P.W. Atkins Physical Chemistry 1998 Oxford University Press Oxford
59. S. Laursen, and S. Linic PCCP 11 2009 11006
60. S. Laursen, and S. Linic J. Phys. Chem. C 113 2009 6689
61. J. Rogal, K. Reuter, and M. Scheffler Phys. Rev. B: Condens. Matter 75 2007 205433
62. K. Kuroda, W. Sugimoto, M. Shirata, M. Takemoto, S. Hayami, and Y. Sugahara Solid State Ionics 108 1998 315