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

Theoretical and Experimental Study of LiBH4-LiCl Solid Solution

1,* email, 1email, 1email, 2email, 1email, 2email and 1email
Received: 16 February 2012; in revised form: 7 March 2012 / Accepted: 13 March 2012 / Published: 21 March 2012
(This article belongs to the Special Issue Hydrogen Storage Alloys)
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.
Abstract: 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
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MDPI and ACS Style

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.

AMA Style

Zavorotynska O, Corno M, Pinatel E, Rude LH, Ugliengo P, Jensen TR, Baricco M. Theoretical and Experimental Study of LiBH4-LiCl Solid Solution. Crystals. 2012; 2(1):144-158.

Chicago/Turabian Style

Zavorotynska, Olena; Corno, Marta; Pinatel, Eugenio; Rude, Line H.; Ugliengo, Piero; Jensen, Torben R.; Baricco, Marcello. 2012. "Theoretical and Experimental Study of LiBH4-LiCl Solid Solution." Crystals 2, no. 1: 144-158.

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