First-principles study of hydrogen vacancies in sodium alanate with Ti substitution

Journal of Physics Condensed Matter

Volumn 22, Issue 20, 2010, Pages

  Wang, Hao ^a   Tezuka, Akinori ^a   Ogawa, Hiroshi ^a   Ikeshoji, Tamio ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; BOND STRENGTH; EFFECT OF HYDROGEN; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; HYDROGEN VACANCIES; SODIUM ALANATES; SUPER CELL; SUPERCELL CALCULATIONS; TI ATOMS;

ALUMINUM; BOND LENGTH; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; HYDROGEN; SODIUM; SODIUM COMPOUNDS; THERMODYNAMIC STABILITY;

VACANCIES;

ALUMINUM; ALUMINUM DERIVATIVE; HYDROGEN; SODIUM ALUMINUM HYDRIDE; SODIUM DERIVATIVE; TITANIUM;

ABSORPTION; ARTICLE; BIOPHYSICS; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; METHODOLOGY; PHYSICS; THERMODYNAMICS;

ABSORPTION; ALUMINUM; ALUMINUM COMPOUNDS; BIOPHYSICS; CATALYSIS; HYDROGEN; HYDROGEN BONDING; MOLECULAR STRUCTURE; PHYSICS; SODIUM COMPOUNDS; THERMODYNAMICS; TITANIUM;

EID: 79551641705     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/20/205503     Document Type: Article

References (33)

1. Schlapbach L and Züttel A 2001 Nature 414 353-8
2. Pinkerton F E and Wicke B G 2004 Indust. Phys. 1 20-3
3. Yang J, Sudik A, Wolverton C and Siegel D J 2010 Chem. Soc. Rev. 39 656
4. Bogdanovic B and Schwickardi M 1997 J. Alloys Compounds 253 1
5. Majzoub E H and Gross K J 2003 J. Alloys Compounds 356/357 363
6. Sun D, Kiyobayashi T, Takeshita H T, Kuriyama N and Jensen C M 2002 J. Alloys Compounds 337 L8-11
7. Bellosta von Colbe J M, Bogdanovic B, Felderhoff M, Pommerin A and Schüth F 2004 J. Alloys Compounds 370 104
8. Brinks H W, Jensen C M, Srinivasan S S, Hauback B C, Blanchard D and Murphy K 2004 J. Alloys Compounds 376 215
9. Íñiguez J, Yildirim T, Udovic T J, Sulic M and Jensen C M 2004 Phys. Rev. B 70 060101
10. Løvvik O M and Opalka S M 2005 Phys. Rev. B 71 054103
11. Aguayo A and Singh D J 2004 Phys. Rev. B 69 155103
12. Íñiguez J and Yildirim T 2005 Appl. Phys. Lett. 86 103109
13. Løvvik O M and Opalka S M 2006 Appl. Phys. Lett. 88 161917
14. Arajo C M, Ahuja R, Guillen J M O and Jena P 2005 Appl. Phys. Lett. 86 251913
15. Orielosario C, Annalisa P, Jensen C M and Srinivasan S S 2005 J. Phys. Chem. B 109 1168-73
16. Íñiguez J and Yildirim T 2007 J. Phys.: Condens. Matter 19 176007
17. Ishibashi S, Terakura K and Hosono H 2008 J. Phys. Soc. Japan 77 053709
18. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244-9
19. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865-8
20. Arajo C M, Li S, Ahuja R and Jena P 2005 Phys. Rev. B 72 165101
21. Hauback B C, Brinks H W, Jensen C M, Murphy K and Maeland A J 2003 J. Alloys Compounds 358 142-5
22. Bel'skii V K, Bulychev B M and Golubeva A V 1983 Russ. J. Inorg. Chem. 28 1528
23. Lauher J W, Dougherty D and Herley P J 1979 Acta Crystallogr. B 35 1454-6
24. Opalka S M and Anton D L 2003 J. Alloys Compounds 356/357 486-9
25. Wilson-Short G B, Janotti A, Peles A and Van de Walle C G 2009 J. Alloys Compounds 484 347-51
26. Felderhoff M, Klementiev K, Grünert W, Spliethoff B, Tesche B, Bellosta von Colbe J M, Bogdanovic B, Härtel M, Pommerin A, Schüth F and Weidenthaler C 2004 Phys. Chem. Chem. Phys. 6 4369
27. Graetz J, Reilly J J, Johnson J, Ignatov A Y and Tyson T Y 2004 Appl. Phys. Lett. 85 500
28. Liu J and Ge Q 2006 Chem. Commun. 1822-4
29. Liu J and Ge Q 2006 J. Phys. Chem. B 110 25863
30. Schuth F, Bogdanovic B and Felderhoff M 2004 Chem. Commun. 2249-58
31. Blomqvist A, Arajo C M, Jena P and Ahuja R 2007 Appl. Phys. Lett. 90 141904
32. Rao B K, Jena P, Burkart S, Ganteför G and Seifert G 2001 Phys. Rev. Lett. 86 692
33. Kumar K S 1990 Powder Diffract. 5 165