Theoretical and Experimental Study of LiBH4-LiCl Solid Solution

Crystals

Olena Zavorotynska¹  Marta Corno¹  Eugenio Pinatel¹  Line H. Rude²  Piero Ugliengo¹  Torben R. Jensen² 

[1] Dipartimento di Chimica and NIS, Università degli Studi di Torino, Via P. Giuria 7/9, Torino 10125, Italy;Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO) and Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Århus C, Denmark;

关键词: lithium borohydride;    anion substitution;    CRYSTAL code;    infrared spectroscopy;    CALPHAD;   

DOI  :  10.3390/cryst2010144

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2012 by the authors; licensee MDPI, Basel, Switzerland.