Transactions of the Korean hydrogen and new energy society (한국수소및신에너지학회논문집)

The Korean Hydrogen and New Energy Society (한국수소및신에너지학회)
권호 표지
DOI QR코드

DOI QR Code

The Hydrogen Binding Property Study by Density Functional Theory for Zr, V, Fe and Al

밀도 함수를 이용한 지르코니움, 바나듐, 철과 수소와의 반응성 연구

  • Received : 2014.10.07
  • Accepted : 2014.12.31
  • Published : 2014.12.30
Download PDF
⟨ Previous Next ⟩

Abstract

The sequence of bond overlap population of metal hydrogen binding is in Al-H > Fe-H > Zr-H > V-H. This results shows the binding energy of Al-H is the biggest in this metals (Al, Fe, Zr, and V) and hydrogen interaction. The Vanadium-hydrogen binding shows the weakest binding energy compared to other metals and it causes easy hydrogen desorption from the corresponding metals. The net charge of Al-H show the biggest value of 0.2248 and the severe localizations of electrons around aluminum and imply strongest covalent binding nature in these metals. This study is applicable to the purification of hydrogen in other bulk gas.

Keywords

References

  1. T. H. Lee, T. W. Kim, T. S. Park, W. S. Choi, H. Y. Kim, and H. G. Lee, "Hydrogen Impurities Analysis From Proton Exchange Membrane Hydrogen Production", Trans. of the Korean Society of Hydrogen Energy, Vol. 24, No. 4, 2013, pp.288-294. https://doi.org/10.7316/KHNES.2013.24.4.288
  2. G. Y. Jung "Development trends of metal hydride alloy", Hydrogen Imformation, Hydrogen Energy R&D Center, Korea, 2005, vol.9.
  3. H. Y. Yu, B. H. Kim, S. Y. Oh, Y. J. Yun "Hydrogen Storage Using Nano-Materials", Electronics and Telecommunications Trends, Vol. 23, No. 6, 2008, pp.38-47.
  4. H. J. Kim, S. S. Han, G. J. Hwang "Hydrogen Storage Techniques for Vehicle(II)", Hydrogen Imformation, Hydrogen Energy R&D Center, Korea, 2005, vol.8.
  5. N. S. Young, Y. W. Rhee, K. S. Kang, S. J. Choi, J. W. Kim, "Technology Characteristics of Hydrogen Storage and Its Technology Trend by the Patent Analysis", Trans. of the Korean Society of Hydrogen Energy, Vol. 19, No. 1, 2008, pp.90-102.
  6. L. Schlapbach, A. Zuttel, Nature, 414, 353(2001). https://doi.org/10.1038/35104634
  7. F. L. Darkrim, P. Malbrunot, and G. P. Tartaglia, Int. J. Hydrogen Energy, 27, 193(2002). https://doi.org/10.1016/S0360-3199(01)00103-3
  8. S. H. Jhung, and J. S. Chang, "Adsorption and Storage of Hydrogen by Nanoporous Adsorbents", J. Korean Ind. Eng. Chem, Vol. 18, No. 2, 2007, pp.99-110.
  9. 射場 英紀, 毛利 敏洋, 塩野谷 美和子, 秋葉, 悅 男, TOYOTA Technical Review, Vol. 45, No. 2, 1995, p. 108.
  10. J. Graetz et al., "Decomposition Kinetics of the AlH3 Polymmorphs," J. Phys. Chem. B, Vol.109, 2005, p.22181. https://doi.org/10.1021/jp0546960
  11. J. Graetz et al., "Characterization of the Local Titanium Environment in Doped Sodium Aluminum Hydride Using X-ray Absorption Spectroscopy," Mat. Res. Soc. Conf. Proc., 2005, p.837.
  12. Y. S. Kim. and D. Y. Lee "Quantum Material Design using the DV-X$\alpha$ molecular Orbital Method" Korean J. Crystallography.(2005) Vol. 16, No. 1, pp. 30-37.
  13. D. H. Kim, S. W. Cho, R.S Jung, C. N. Park, and J. choi. "Electrode properties of $AB_5$-type hydrogen storage alloys upon addition of Zr, Ti and V" Korean J. Crystallography.(2006) Vol. 17, No. 1, pp. 31-38.