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Volume 151, 2011
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Mobility and dynamics in the complex hydrides LiAlH4 and LiBH4

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The dynamics and bonding of the complex hydrides LiBH4 and LiAlH4 have been investigated by vibrational spectroscopy. The combination of infrared, Raman, and inelastic neutron scattering (INS) spectroscopies on hydrided and deuterided samples reveals a complete picture of the dynamics of the BH4 and AlH4 anions respectively as well as the lattice. The straightforward interpretation of isotope effects facilitates tracer diffusion experiments revealing the diffusion coefficients of hydrogen containing species in LiBH4, and LiAlH4. LiBH4 exchanges atomic hydrogen starting at 200 °C. Despite having an iso-electronic structure, the mobility of hydrogen in LiAlH4 is different from that of LiBH4. Upon ball-milling of LiAlH4 and LiAlD4, hydrogen is exchanged with deuterium even at room temperature. However, the exchange reaction competes with the decomposition of the compound. The diffusion coefficients of the alanate and borohydride have been found to be D ≃ 7 × 10−14 m2s−1 at 473 K and D ≃ 5 × 10−16 m2s−1 at 348 K, respectively. The BH4 ion is easily exchanged by other ions such as I or by NH2. This opens the possibility of tailoring physical properties such as the temperature of the phase transition linked to the Li-ion conductivity in LiBH4 as measured by nuclear magnetic resonance and Raman spectroscopy. Temperature dependent Raman measurements on diffusion gradient samples Li(BH4)1−cIc demonstrate that increasing temperature has a similar impact to increasing the iodide concentration c: the system is driven towards the high-temperature phase of LiBH4. The influence of anion exchange on the hydrogen sorption properties is limited, though. For example, Li4(BH4)(NH2)3 does not exchange hydrogen easily even in the melt.

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Article information

10 Dec 2010
14 Feb 2011
First published
09 May 2011

Faraday Discuss., 2011,151, 213-230
Article type

Mobility and dynamics in the complex hydrides LiAlH4 and LiBH4

A. Borgschulte, A. Jain, A. J. Ramirez-Cuesta, P. Martelli, A. Remhof, O. Friedrichs, R. Gremaud and A. Züttel, Faraday Discuss., 2011, 151, 213
DOI: 10.1039/C0FD00011F

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