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

Theoretical and Experimental Study of LiBH4-LiCl Solid Solution

Olena Zavorotynska 1,* email, Marta Corno 1 email, Eugenio Pinatel 1 email, Line H. Rude 2 email, Piero Ugliengo 1 email, Torben R. Jensen 2 email and Marcello Baricco 1 email
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; in revised form: 7 March 2012 / Accepted: 13 March 2012 / Published: 21 March 2012
(This article belongs to the Special Issue Hydrogen Storage Alloys)
PDF Full-text Download PDF Full-Text [747 KB, Updated Version, uploaded 22 March 2012 15:30 CET]
The original version is still available [756 KB, uploaded 21 March 2012 11:26 CET]
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

Article Statistics

Click here to load and display the download statistics.

Cite This Article

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.

Crystals EISSN 2073-4352 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert