LiAl-substitution into the MgH2 structure may improve the hydrogen storage processes

Journal of Alloys and Compounds

Volumn 446-447, Issue , 2007, Pages 72-79

  Liang, Jian jie ^a  

^a ACCELRYS INC   (United States)

Author keywords

DFT; Hydrogen storage; LiAl substitution; MgH2; Reaction energy barrier of dehydriding

Indexed keywords

ACTIVATION ENERGY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; MAGNESIUM ALLOYS; SUBSTITUTION REACTIONS;

BARRIER OF DEHYDRIDING; LIAL-SUBSTITUTION; REACTION ENERGY;

HYDROGEN STORAGE ALLOYS;

EID: 35148814122     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2006.12.027     Document Type: Article

References (25)

1. Schlapbach L., and Zuttel A. Nature 414 (2001) 353
2. Johnson S.R., Anderson P.A., Edwards P.P., Gameson I., Prendergast J.W., Al-Mamouri M., Book D., Harris I.R., Speight J.D., and Walton A. Chem. Commun. 22 (2005) 2823
3. Arroyo y de Dompablo M.E., and Ceder G. J. Alloys Compd. 364 (2004) 6
4. Vajeeston P., Ravindran P., Kjekshus A., and Fjellvåg H. Alloys Compd. 404-406 (2005) 377
5. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
6. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys.: Condens. Matter. 14 (2002) 2717
7. Delley B. J. Chem. Phys. 92 (1990) 508
8. Perdew J.P., and Wang Y. Phys. Rev. B45 (1992) 13244
9. Baroni S., de Gironcoli S., dal Corso A., and Giannozzi P. Rev. Mod. Phys. 73 (2001) 515
10. M.H. Lee, PhD Thesis, Cambridge University, 1996.
11. Liang J.-J. Appl. Phys. A 80 (2005) 173
12. Govind N., Petersen M., Fitzgerald G., King-Smith D., and Andzelm J. Comp. Mater. Sci. 28 (2003) 250-258
13. Santisteban J.R., Cuello G.J., Dawidowski J., Fainstein A., Peretti H.A., Ivanov A., and Bermejo F.J. Phys. Rev. B 62 (2000) 37
14. Schimmel H.G., Johnson M.R., Kearley G.J., Ramirez-Cuesta A.J., Huot J., and Mulder F.M. Mater. Sci. Eng. B108 (2004) 38
15. Vajeeston P., Ravindran P., Hauback B.C., Fjellvåg H., Kjekshus A., Furuseth S., and Hanfland M. Phy. Rev. B 73 (2006) 224102
16. Segall M.D., Shah R., Pickard C.J., and Payne M.C. Phys. Rev. B 54 (1996) 16317-16320
17. Hafner J., Wolverton C., and Ceder G. MRS Bull. 31 (2006) 659
18. Fernandez J.F., and Sanchez C.R. J. Alloys Compd. 340 (2002) 189
19. Stander C. J. Inorg. Nucl. Chem. 39 (1977) 221
20. Jensen T.R., Andreasen A., Vegge T., Andreasen J.W., Ståhl K., Pedersen A.S., Nielsen M.M., Molenbroek A.M., and Besenbacher F. Int. J. Hydrogen Energy 31 (2006) 2052
21. Hanada N., Ichikawa T., and Fujii H. J. Phys. Chem. B 109 (2005) 7188-7194
22. Brinks H.W., and Hauback B.C. J. Alloys Compd. 354 (2003) 143
23. Fukai Y. The Metal-Hydrogen System. Springer Series in Material Science, vol. 21 (1993), Springer-Verlag, Berlin
24. Turley J.W., and Rinn H.W. Inorg. Chem. 8 (1969) 18
25. Zachariasen B.H., Holley Jr. C.E., and Stamper Jr. J.F. Acta Cryst. 16 (1963) 352