First-Principles Study on Hydrogen Atom Hopping in NaAlH4

Abstract

Hydrogen vacancy effect on the activation energy for self-diffusion is investigated by NEB method. The path was calculated by moving a hydrogen atom from a nearby A1H4 complex into the vacancy in another A1H4 complex. Compared with the substitution enthalpy of hydrogen vacancy, the activation energy for self-diffusion is easier to achieve during the dehydrogenation process.

This is a preview of subscription content, access via your institution.

References

  1. 1.

    L. Schlapbach and A. Zttel, Nature 414, 353–358 (2001).

    CAS  Article  Google Scholar 

  2. 2.

    B. Bogdanovic and M. Schwickardi J. Alloys Compd. 253 1(1997).

    Article  Google Scholar 

  3. 3.

    P. Oriele C. Rosario P. Annalisa C. M. Jensen and S. S. Srinivasan J. Phys. Chem. B109, 1168–1173 (2005).

    Google Scholar 

  4. 4.

    J. Íniguez and T. Yildirim J. Phys.: Condens. Matter 19 176007(2007).

    Google Scholar 

  5. 5.

    S. Ishibashi K. Terakura and H. Hosono J. Phys. Soc. Jpn. 77 053709(2008).

    Article  Google Scholar 

  6. 6.

    J. P. Perdew and Y. Wang Phys. Rev. B45, 13244–13249 (1992).

    Article  Google Scholar 

  7. 7.

    J. P. Perdew K. Burke and M. Ernzerhof Phys. Rev. Lett. 77, 3865–3868 (1996).

    CAS  Article  Google Scholar 

  8. 8.

    H. Jûnsson, G. Mills and K. W. Jacobsen in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne G. Ciccotti and D. F. Coker (World Scientific, Singapore, 1998), p. 385.

    Google Scholar 

  9. 9.

    G. Henkelman B. P. Uberuaga and H. Jûnsson, J. Chem. Phys. 113, 9901(2000).

    CAS  Article  Google Scholar 

  10. 10.

    G. Henkelman and H. Jûnsson, J. Chem. Phys. 113, 9978(2000).

    CAS  Article  Google Scholar 

  11. 11.

    O. Palumbo R. Cantelli A. Paolone C. M. Jensen and S. S. Srinivasan J. Alloys Compd. 404–406, 748(2005).

    Google Scholar 

Download references

Author information

Affiliations

Authors

Corresponding author

Correspondence to H. Wang.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Wang, H., Tezuka, A., Ogawa, H. et al. First-Principles Study on Hydrogen Atom Hopping in NaAlH4 . MRS Online Proceedings Library 1216, 830 (2009). https://doi.org/10.1557/PROC-1216-W08-30

Download citation