Paper Title:
Theoretical Study on Crystal Structure and Hydrogen Storage Properties of Sodium Hydride
  Abstract

In this paper, the crystal structure and hydrogen storage properties of the sodium hydride at different x value (NaHxD1-x, NaHxT1-x, NaDxT1-x; x=0, 0.25, 0.5, 0.75, 1.0) are investigated by using density functional theory within the generalized gradient approximation (GGA). The calculated results of NaH (D, T) are in good agreement with the other theoretical results. It has been found that, densities decreased with the increase of x value, while lattice parameters stay constant. The hydrogen storage properties of sodium hydride were predicted. The density-value x (ρ-x) relationship, the variations of the hydrogen storage properties with different crystal structure were obtained systematically.

  Info
Periodical
Advanced Materials Research (Volumes 287-290)
Chapter
New Energy Materials
Edited by
Jinglong Bu, Pengcheng Wang, Liqun Ai, Xiaoming Sang, Yungang Li
Pages
1348-1351
DOI
10.4028/www.scientific.net/AMR.287-290.1348
Citation
J. H. Lei, Z. Z. Yan, H. Duan, Y. J. Zhang, "Theoretical Study on Crystal Structure and Hydrogen Storage Properties of Sodium Hydride", Advanced Materials Research, Vols. 287-290, pp. 1348-1351, 2011
Online since
July 2011
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Price
$32.00
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