Theoretical Study on Crystal Structure and Hydrogen Storage Properties of Sodium Hydride

Abstract:

Article Preview

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)

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 et al., "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

Export:

Price:

$35.00

In order to see related information, you need to Login.

In order to see related information, you need to Login.