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Reorientational Hydrogen Dynamics in Complex Hydrides with Enhanced Li+ Conduction

Burankova, Tatsiana
Łodziana, Zbigniew
Frick, Bernhard
Yan, Yigang
Kühnel, Ruben-Simon
Remhof, Arndt
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Published in Journal of Physical Chemistry. C. 2017, vol. 121, no. 33, p. 17693-17702
Abstract Lithium amide–borohydrides Li[BH4]1–x[NH2]x possess liquid-like Li superionic conductivity at nearly ambient temperature. The fast Li+ diffusion facilitated by the localized motions of the anions is proposed to occur through a network of vacant tetrahedral sites, acting as conduction channels. To study the reorientational dynamics of the anions, we have performed quasielastic neutron scattering experiments on samples with different compositions (x = 2/3, 0.722, 0.737, 3/4) over a broad temperature and time range. To unambiguously disentangle the contributions of the two species, [BH4]− and [NH2]−, we took advantage of deuterium labeling and could clearly demonstrate that the quasielastic broadening is mainly determined by the [BH4]− reorientations. With the help of a newly developed model, supported by ab initio molecular dynamics calculations, we have identified three relaxation components, which account for generally anisotropic C3-rotations of the [BH4]− tetrahedra including jumps by a small angle from the equilibrium position.
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BURANKOVA, Tatsiana et al. Reorientational Hydrogen Dynamics in Complex Hydrides with Enhanced Li+ Conduction. In: Journal of Physical Chemistry. C, 2017, vol. 121, n° 33, p. 17693-17702. https://archive-ouverte.unige.ch/unige:96311

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Deposited on : 2017-08-28

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