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

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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.

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Periodical:

Advanced Materials Research (Volumes 287-290)

Pages:

1348-1351

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.287-290.1348

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Online since:

July 2011

Authors:

Jie Hong Lei, Zheng Zhou Yan, Hao Duan, Yun Juan Zhang

Keywords:

Crystal Structure, Density Function Theory (DFT), Hydrides, Hydrogen Storage

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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