248
T. Onishi and T. Helgaker
Fig. 14.19 A schematic
picture of trapped hydrogen
defects and proton conduction
around zirconium vacancy
Acknowledgements This work was partially supported by The Norwegian Research Council
through the CoE Centre for Theoretical and Computational Chemistry (Grant No. 179568/V30).
References
1. Iwahara H, Yajima T, Hibino T, Ozaki K, Suzuki H (1993) Solid State Ion 61:65–69
2. Kreuer KD (1999) Solid State Ion 125:285–302
3. Bohn HG, Schober T (2000) J Am Ceram Soc 83:768–792
4. Kreuer KD, Adams St, Münch W, Fuchs A, Klock U, Maier J (2001) Solid State Ion 145:295–
306
5. Babilo P, Uda T, Haile SM (2007) J Mater Res 22:1322–1330
6. Duval SBC, Holtappels P, Vogt UF, Pomjakushina E, Conder K, Stimming U, Graule T (2007)
Solid State Ion 178:1437
7. Kjølseth C, Fjeld H, Pryth Ø, Dahl PI, Estournès C, Haugsrud R, Norby T (2010) Solid State
Ion 181:268–275
8. Münch W, Seifert G, Kreuer KD, Maier J (1997) Solid State Ion 97:39–44
9. Münch W, Kreuer KD, Seifert G, Maier J (2000) Solid State Ion 136–137:183–189
10. Shi C, Yoshino M, Morinaga M (2005) Solid State Ion 176:1091–1096
11. Björketun ME, Sundell PG, Wahnström G (2007) Phys Rev B 76:054307
12. Sundell PG, Björketun ME, Wahnström G (2007) Phys Rev B 76:094301
13. Onishi T, Helgaker T (2012) Int J Quant Chem 112:201–207
14. Onishi T, Helgaker T (2013) Int J Quant Chem 113:599–604
15. Onishi T (2009) Solid State Ion 180:592–597
16. Onishi T (2009) Int J Quant Chem 109:3659–3665
17. Inaguma Y, Liquan C, Itoh M, Nakamura T, Uchida T, Ikuta H, Wakihara M (1993) Solid
State Commun 86:689–693
18. Bjørheim TS, Stølen S, Norby T (2010) Phys Chem Chem Phys 12:6817–6825
19. Bjørheim TS, Kuwabara A, Mohn CE, Norby T (2012) Int J Hydrog Energy 37:8110–8117
20. Becke AD (1993) J Chem Phys 98:1372–1377
21. Onishi T (2008) Int J Quant Chem 108:2856–2861
22. Onishi T, Takano Y, Kitagawa Y, Kawakami T, Yoshioka Y, Yamaguchi K (2001) Polyhedron
20:1177–1184
23. Tatewaki H, Huzinaga S (1979) J Chem Phys 71:4339–4348
24. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem
14:1347–1363
25. Varetto U MOLEKEL 4.3.; Swiss National Supercomputing Centre. Manno, Switzerland
26. Bjørheim TS, Kuwabara A, Ahmed I, Haugsrud R, Stølen S, Norby T (2010) Solid State Ion
181:130–137
27. Onishi T (2012) Adv Quantum Chem 64:31–81
28. Onishi T (2010) Int J Quant Chem 110:2912–2917
29. Onishi T, Helgaker T (2012) In “A theoretical study on defect of hydrogen molecule for proton
conductive SrTiO 3 perovskite”. Presented at 14th international congress of quantum chemistry
(ICQC)
T. Onishi and T. Helgaker
Fig. 14.19 A schematic
picture of trapped hydrogen
defects and proton conduction
around zirconium vacancy
Acknowledgements This work was partially supported by The Norwegian Research Council
through the CoE Centre for Theoretical and Computational Chemistry (Grant No. 179568/V30).
References
1. Iwahara H, Yajima T, Hibino T, Ozaki K, Suzuki H (1993) Solid State Ion 61:65–69
2. Kreuer KD (1999) Solid State Ion 125:285–302
3. Bohn HG, Schober T (2000) J Am Ceram Soc 83:768–792
4. Kreuer KD, Adams St, Münch W, Fuchs A, Klock U, Maier J (2001) Solid State Ion 145:295–
306
5. Babilo P, Uda T, Haile SM (2007) J Mater Res 22:1322–1330
6. Duval SBC, Holtappels P, Vogt UF, Pomjakushina E, Conder K, Stimming U, Graule T (2007)
Solid State Ion 178:1437
7. Kjølseth C, Fjeld H, Pryth Ø, Dahl PI, Estournès C, Haugsrud R, Norby T (2010) Solid State
Ion 181:268–275
8. Münch W, Seifert G, Kreuer KD, Maier J (1997) Solid State Ion 97:39–44
9. Münch W, Kreuer KD, Seifert G, Maier J (2000) Solid State Ion 136–137:183–189
10. Shi C, Yoshino M, Morinaga M (2005) Solid State Ion 176:1091–1096
11. Björketun ME, Sundell PG, Wahnström G (2007) Phys Rev B 76:054307
12. Sundell PG, Björketun ME, Wahnström G (2007) Phys Rev B 76:094301
13. Onishi T, Helgaker T (2012) Int J Quant Chem 112:201–207
14. Onishi T, Helgaker T (2013) Int J Quant Chem 113:599–604
15. Onishi T (2009) Solid State Ion 180:592–597
16. Onishi T (2009) Int J Quant Chem 109:3659–3665
17. Inaguma Y, Liquan C, Itoh M, Nakamura T, Uchida T, Ikuta H, Wakihara M (1993) Solid
State Commun 86:689–693
18. Bjørheim TS, Stølen S, Norby T (2010) Phys Chem Chem Phys 12:6817–6825
19. Bjørheim TS, Kuwabara A, Mohn CE, Norby T (2012) Int J Hydrog Energy 37:8110–8117
20. Becke AD (1993) J Chem Phys 98:1372–1377
21. Onishi T (2008) Int J Quant Chem 108:2856–2861
22. Onishi T, Takano Y, Kitagawa Y, Kawakami T, Yoshioka Y, Yamaguchi K (2001) Polyhedron
20:1177–1184
23. Tatewaki H, Huzinaga S (1979) J Chem Phys 71:4339–4348
24. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem
14:1347–1363
25. Varetto U MOLEKEL 4.3.; Swiss National Supercomputing Centre. Manno, Switzerland
26. Bjørheim TS, Kuwabara A, Ahmed I, Haugsrud R, Stølen S, Norby T (2010) Solid State Ion
181:130–137
27. Onishi T (2012) Adv Quantum Chem 64:31–81
28. Onishi T (2010) Int J Quant Chem 110:2912–2917
29. Onishi T, Helgaker T (2012) In “A theoretical study on defect of hydrogen molecule for proton
conductive SrTiO 3 perovskite”. Presented at 14th international congress of quantum chemistry
(ICQC)