Hydrogen storage in LiAlH 4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics

Journal of Chemical Physics

Volumn 121, Issue 21, 2004, Pages 10623-10633

  Kang, Jeung Ku ^a   Lee, Jai Young ^a   Muller, Richard P ^b   Goddard III, William A ^c  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^b SANDIA NATIONAL LABORATORIES   (United States)

^c CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; COVALENT BONDS; HYDROGEN STORAGE METHODS; THERMAL DECOMPOSTION;

ATOMS; COMPUTATIONAL METHODS; CRYSTAL STRUCTURE; DECOMPOSITION; DISSOCIATION; HYDROGEN FUELS; LITHIUM COMPOUNDS; NEUTRON DIFFRACTION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; REACTION KINETICS; X RAY DIFFRACTION;

HYDROGEN;

EID: 10844243794     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1795731     Document Type: Article

References (33)

1. L. Schlapbach and A. Züttel, Nature (London) 414, 353 (2001).
2. J. Pettersson and O. Hjortsberg, Hydrogen Storage Alternatives: A Technological and Economic Assessment (KFB-Deddelande 1999:27), http://www.kfb.se/pdfer/M-99-27.pdf
3. D. Hart, Storing and Transporting Hydrogen, E-sources (1998), http://www.esources.com/hydrogen/storage.html
4. A. C. Dillon, K. M. Jones, T. A. Bekkedahl, C. H. Kiang, D. S. Bethune, and M. J. Heben, Nature (London) 386, 377 (1997).
5. M. Hirscher, M. Becher, M. Haluska et al., Appl. Phys. A: Mater. Sci. Process. 72, 129 (2001).
6. P. Chen, X. Wu, J. Lin, and K. L. Tan, Science 285, 91 (1999).
7. G. D. Berry and S. M. Aceves, Energy Fuels 12, 49 (1998).
8. A. T.-Raissi, A. Banerjee, and K. Sheinkopf, Proceedings of the 31st Inter-society Energy Conversion Engineering Conference, 1996.
9. J. Chen, N. Kuriyama, Q. Xu, H. T. Takeshita, and T. Sakai, J. Phys. Chem. B 105, 11214 (2001).
10. P. Vajeeston, P. Ravindran, R. Vidya, H. Fjellvåg, and A. Kjekshus, Phys. Rev. B 68, 212101 (2003).
11. P. Vajeeston, P. Ravindran, A. Kjekshus, and H. Fjellvåg, Phys. Rev. B 69, 020104 (2004).
12. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
13. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
14. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
15. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
16. J. K. Kang and C. B. Musgrave, J. Chem. Phys. 115, 11040 (2001).
17. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
18. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
19. M. J. Gillan, J. Phys.: Condens. Matter 1, 689 (1989).
20. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
21. B. Delley, J. Chem. Phys. 92, 508 (1990).
22. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN03 (Gaussian Inc., Pittsburgh, PA, 2003).
23. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
24. A. J. Howard, G. L. Gilliland, B. C. Finzel, T. L. Poulos, D. H. Ohlendorf, and F. R. Salemme, J. Appl. Crystallogr. 20, 383 (1987).
25. M. M. J. Treacy, J. M. Newsam, and M. W. Deem, Proc. R. Soc. London, Ser. A 443, 499 (1991).
26. 6 from this work are also available. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
27. I. Barin, O. Knacke, and O. Kubaschewski, Thermochemical Properties of Inorganic Substances (Springer, Berlin, 1977).
28. X.-Q. Guo, R. Podloucky, and A. J. Freeman, Phys. Rev. B 40, 2793 (1989).
29. B. C. Hauback, H. W. Brinks, and H. Fjellvåg, J. Alloys Compd. 346, 184 (2002).
30. H. W. Brinks and B. C. Hauback, J. Alloys Compd. 354, 143 (2003).
31. T. N. Dymova, D. P. Aleksandrov, V. N. Konoplev, T. A. Silina, and A. S. Sizareva, Russ. J. Coord. Chem. 20, 263 (1994).
32. S. Glassstone, K. Laidler, and H. Eyring, The Theory of Rate Processes (McGraw-Hill, New York, 1941), Chaps. 1 and 4.
33. V. I. Mikheeva and S. M. Arkhipov, Russ. J. Inorg. Chem. 12, 1066 (1967).