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Crystals 2012, 2(1), 144-158; doi:10.3390/cryst2010144

Theoretical and Experimental Study of LiBH4-LiCl Solid Solution

1,* , 1
1 Dipartimento di Chimica and NIS, Università degli Studi di Torino, Via P. Giuria 7/9, Torino 10125, Italy 2 Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO) and Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Århus C, Denmark
* Author to whom correspondence should be addressed.
Received: 16 February 2012 / Revised: 7 March 2012 / Accepted: 13 March 2012 / Published: 21 March 2012
(This article belongs to the Special Issue Hydrogen Storage Alloys)
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Anion substitution is at present one of the pathways to destabilize metal borohydrides for solid state hydrogen storage. In this work, a solid solution of LiBH4 and LiCl is studied by density functional theory (DFT) calculations, thermodynamic modeling, X-ray diffraction, and infrared spectroscopy. It is shown that Cl substitution has minor effects on thermodynamic stability of either the orthorhombic or the hexagonal phase of LiBH4. The transformation into the orthorhombic phase in LiBH4 shortly after annealing with LiCl is for the first time followed by infrared measurements. Our findings are in a good agreement with an experimental study of the LiBH4-LiCl solid solution structure and dynamics. This demonstrates the validity of the adopted combined theoretical (DFT calculations) and experimental (vibrational spectroscopy) approach, to investigate the solid solution formation of complex hydrides.
Keywords: lithium borohydride; anion substitution; CRYSTAL code; infrared spectroscopy; CALPHAD lithium borohydride; anion substitution; CRYSTAL code; infrared spectroscopy; CALPHAD
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Zavorotynska, O.; Corno, M.; Pinatel, E.; Rude, L.H.; Ugliengo, P.; Jensen, T.R.; Baricco, M. Theoretical and Experimental Study of LiBH4-LiCl Solid Solution. Crystals 2012, 2, 144-158.

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