Theoretical and Experimental Study of LiBH4-LiCl Solid Solution
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....
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doaj-940759904afa4f53ba2b3fd744fbbf752020-11-24T21:53:36ZengMDPI AGCrystals2073-43522012-03-012114415810.3390/cryst2010144Theoretical and Experimental Study of LiBH4-LiCl Solid SolutionTorben R. JensenPiero UgliengoLine H. RudeEugenio PinatelMarta CornoOlena ZavorotynskaMarcello BariccoAnion 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.http://www.mdpi.com/2073-4352/2/1/144lithium borohydrideanion substitutionCRYSTAL codeinfrared spectroscopyCALPHAD |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Torben R. Jensen Piero Ugliengo Line H. Rude Eugenio Pinatel Marta Corno Olena Zavorotynska Marcello Baricco |
spellingShingle |
Torben R. Jensen Piero Ugliengo Line H. Rude Eugenio Pinatel Marta Corno Olena Zavorotynska Marcello Baricco Theoretical and Experimental Study of LiBH4-LiCl Solid Solution Crystals lithium borohydride anion substitution CRYSTAL code infrared spectroscopy CALPHAD |
author_facet |
Torben R. Jensen Piero Ugliengo Line H. Rude Eugenio Pinatel Marta Corno Olena Zavorotynska Marcello Baricco |
author_sort |
Torben R. Jensen |
title |
Theoretical and Experimental Study of LiBH4-LiCl Solid Solution |
title_short |
Theoretical and Experimental Study of LiBH4-LiCl Solid Solution |
title_full |
Theoretical and Experimental Study of LiBH4-LiCl Solid Solution |
title_fullStr |
Theoretical and Experimental Study of LiBH4-LiCl Solid Solution |
title_full_unstemmed |
Theoretical and Experimental Study of LiBH4-LiCl Solid Solution |
title_sort |
theoretical and experimental study of libh4-licl solid solution |
publisher |
MDPI AG |
series |
Crystals |
issn |
2073-4352 |
publishDate |
2012-03-01 |
description |
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. |
topic |
lithium borohydride anion substitution CRYSTAL code infrared spectroscopy CALPHAD |
url |
http://www.mdpi.com/2073-4352/2/1/144 |
work_keys_str_mv |
AT torbenrjensen theoreticalandexperimentalstudyoflibh4liclsolidsolution AT pierougliengo theoreticalandexperimentalstudyoflibh4liclsolidsolution AT linehrude theoreticalandexperimentalstudyoflibh4liclsolidsolution AT eugeniopinatel theoreticalandexperimentalstudyoflibh4liclsolidsolution AT martacorno theoreticalandexperimentalstudyoflibh4liclsolidsolution AT olenazavorotynska theoreticalandexperimentalstudyoflibh4liclsolidsolution AT marcellobaricco theoreticalandexperimentalstudyoflibh4liclsolidsolution |
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1725871168777355264 |