Applied Physics Letters
Feedback | Help | Exit
Applied Physics Letters
   
 
 
 
Previous Article
Formation of InAs wetting layers studied by cross-sectional scanning tunneling microscopy
We show that the composition of (segregated) InAs wetting layers (WLs) can be determined by either direct counting of the indium atoms or by analysis of the outward displacement of the cleaved surface...
Next Article
Annealing behavior of hydrogen-plasma-induced n-type HgCdTe
In this letter, the effect of annealing in plasma-induced-type converted HgCdTe was observed. The Hg deficient annealing process reconverts the type converted n-HgCdTe into p-type. The activation ener...

A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases

Appl. Phys. Lett. 87, 111904 (2005); doi:10.1063/1.2042632

Published 6 September 2005

You are not logged in to this journal. Log in

Jeung Ku Kang and Se Yun Kim
Department of Materials Science and Engineering, KAIST, Daejeon 305-701, Republic of Korea

Young Soo Han
LG Electronics, Institute of Technology, Devices and Materials Laboratory, Seoul 137-724, Republic of Korea

Richard P. Muller
Computational Materials and Molecular Biology, Sandia National Laboratories, Albuquerque, New Mexico 87185-0996

William A. Goddard, III
Materials and Process Simulation Center, California Institute of Technology, Pasadena California 91125-7400
First-principles calculation and x-ray diffraction simulation methods have been used to explore crystal structures and reaction mechanisms of the intermediate phases involved in dehydriding of LiBH4. LiBH4 was found to dehydride via two sequential steps: first dehydriding through LiBH, followed by the dehydriding of LiBH through LiB. The first step, which releases 13.1  wt.  % hydrogen, was calculated to have an activation barrier of 2.33  eV per formula unit and was endothermic by 1.28  eV per formula unit, while the second step was endothermic by 0.23  eV per formula unit. On the other hand, if LiBH4 and LiBH each donated one electron, possibly to the catalyst doped on their surfaces, it was found that the barrier for the first step was reduced to 1.50  eV. This implies that the development of the catalyst to induce charge migration from the bulk to the surface is essential to make LiBH4 usable as a hydrogen storage material in a moderate temperature range, which is also important to stabilize the low-temperature structure of Pnma (no. 62) LiBH on dehydrogenation. Consequently, the high 13.1  wt.  % hydrogen available from the dehydriding of LiBH4 and LiBH and their phase stability on Pnma when specific catalysts were used suggest that LiBH4 has good potential to be developed as the hydrogen storage medium capable of releasing the Department of Energy target of 6.5  wt.  % for a hydrogen fuel cell car in a moderate temperature range. ©2005 American Institute of Physics
History: Received 17 December 2004; accepted 4 August 2005; published 6 September 2005
Permalink: http://link.aip.org/link/?APPLAB/87/111904/1

Submit to JRSE

BUY THIS ARTICLE   (US$28)
Download HTML Download Sectioned HTML Download PDF (129 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 84.60.-h
    Direct energy conversion and energy storage
  • 61.66.Fn
    Crystal structure of specific inorganic compounds
  • 82.65.+r
    Surface and interface chemistry; heterogeneous catalysis at surfaces
  • YEAR: 2005

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0003-6951 (print)   1077-3118 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (22)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  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-Meddelande, Stockholm, 1999:27),
  3. http://www.kfb.se/pdfer/M-99-27.pdf
  4. D. Hart, Storing and Transporting Hydrogen (E-sources, London, 1998),
  5. http://www.e-sources.com/hydrogen/storage.html
  6. A. C. Dillon, K. M. Jones, T. A. Bekkedahl, C. H. Kiang, D. S. Bethune, and M. J. Heben, Nature (London) 386, 377 (1997).
  7. M. Hirscher, M. Becher, M. Haluska, U. Dettlaff-Weglikowska, A. Quintel, G. S. Duesberg, Y.-M. Choi, P. Downes, M. Hulman, S. Roth, I. Stepanek, and P. Bernier, Appl. Phys. A: Mater. Sci. Process. 72, 129 (2001).
  8. P. Chen, X. Wu, J. Lin, and K. L. Tan, Science 285, 91 (1999).
  9. G. D. Berry and S. M. Aceves, Energy Fuels 12, 49 (1998).
  10. J-Ph. Soulié, G. Renaudin, R. [C-caron]erný, and K. Yvon, J. Alloys Compd. 346, 200 (2002).
  11. K. Miwa, N. Ohba, S. I. Towata, Y. Nakamori, and S. I. Orimo, Phys. Rev. B 69, 245120 (2004).
  12. Q. Ge, J. Phys. Chem. A 108, 8682 (2004).
  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. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
  17. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
  18. M. J. Gillan, J. Phys.: Condens. Matter 1, 689 (1989).
  19. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
  20. 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).
  21. J. J. Vajo, S. L. Skeith, and F. Mertens, J. Phys. Chem. B 109, 3719 (2005).
  22. A. Zuttel, S. Rentsch, P. Fischer, P. Wenger, P. Sudan, and C. Emmenegger, J. Alloys Compd. 356, 515 (2003).
  23. J. Chen, N. Kuriyama, Q. Xu, H. T. Takeshita, and T. Sakai, J. Phys. Chem. B 105, 11214 (2001).
  24. J. K. Kang, J. Y. Lee, R. P. Muller, and W. A. Goddard III, J. Chem. Phys. 121, 10623 (2004).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics