Pressure-induced phase of NaAlH[sub 4]: A potential candidate for hydrogen storage?

Vajeeston, P.; Ravindran, P.; Vidya, R.; Fjellvåg, H.; Kjekshus, A.
April 2003
Applied Physics Letters;4/7/2003, Vol. 82 Issue 14, p2257
Academic Journal
The electronic structure and structural stability of the technologically interesting material NaA1H[sub 4] are studied using an ab initio projected augmented plane-wave method for different possible structure modifications. We predict that α-NaA1H[sub 4] converts to β-NaA1H[sub 4] at 6.43 GPa with a 4 % volume contraction. Both modifications have nonmetallic character with finite energy gaps, the calculated band gap for β-NaA1H[sub 4] being almost half of that for the α phase. β-NaA1H[sub 4] stores hydrogen more volume efficient than the a phase and would if stabilized at ambient conditions be an interesting candidate for further studies with regard to hydrogen absorption/desorption efficiency.


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