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Theoretical and Experimental Study of LiBH4-LiCl Solid Solution
AbstractAnion 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.
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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.View more citation formats
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.