Dynamics and Thermodynamics of a Novel Phase of NaAlH4

Details Dynamics and Thermodynamics of a Novel Phase of NaAlH4 Dynamics and Thermodynamics of a Novel Phase of NaAlH4

2009-10-15

arxiv.org/abs/0910.2760v1

Phys. Rev. Lett. 103, 185901 (2009)

Physics

Condensed Matter

Materials Science

10 pages, 4 figures, 1 table + supplementary info; In press (Physical Review Letters)

Scientific paper

10.1103/PhysRevLett.103.185901

We characterize a novel orthorhombic phase (gamma) of NaAlH4, discovered using first-principles molecular dynamics, and discuss its relevance to the dehydrogenation mechanism. This phase is close in energy to the known low-temperature structure and becomes the stabler phase above 320 K, thanks to a larger vibrational entropy associated with AlH4 rotational modes. The structural similarity of gamma-NaAlH4 to alpha-Na3AlH6 suggests it acts as a key intermediate during hydrogen release. Findings are consistent with recent experiments recording an unknown phase during dehydrogenation.

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