Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system

Oguchi, Hiroyuki; Matsuo, Motoaki; Hummelshøj, Jens Strabo; Vegge, Tejs; Nørskov, Jens K.; Sato, Toyoto; Miura, Yohei; Takamura, Hitoshi; Maekawa, Hideki; Orimo, Shin Ichi

doi:10.1063/1.3117227

Cited by 87 publications

(74 citation statements)

References 24 publications

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“…The possible origin of the high conductivity of LiAlH 4 is the anion substitution from complex anion to I − [28], which partially took place in the case of LiBH 4 [29]. Thus, the high decomposition temperature in the second step could originate from the formation of stable solid solution similar to LiBH 4 -LiI(LiCl) system [29][30][31][32][33]. For clarifying the total desorption process of these composites, the detailed mechanistic study is needed.…”

Section: Discussionmentioning

confidence: 99%

Unique Hydrogen Desorption Properties of LiAlH4/h-BN Composites

et al. 2017

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Hexagonal boron nitride (h-BN) is known as an effective additive to improve the hydrogen de/absorption properties of hydrogen storage materials consisting of light elements. Herein, we report the unique hydrogen desorption properties of LiAlH 4 /h-BN composites, which were prepared by ball-milling. The desorption profiles of the composite indicated the decrease of melting temperature of LiAlH 4 , the delay of desorption kinetics in the first step, and the enhancement of the kinetics in the second step, compared with milled LiAlH 4 . Li 3 AlH 6 was also formed in the composite after desorption in the first step, suggesting h-BN would have a catalytic effect on the desorption kinetics of Li 3 AlH 6 . Finally, the role of h-BN on the desorption process of LiAlH 4 was discussed by comparison with the desorption properties of LiAlH 4 /X (X = graphite, LiCl and LiI) composites, suggesting the enhancement of Li ion mobility in the LiAlH 4 /h-BN composite.

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Section: Discussionmentioning

confidence: 99%

Unique Hydrogen Desorption Properties of LiAlH4/h-BN Composites

et al. 2017

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“…10 -3 S/cm at 120°C) [24,28]. The hexagonal structure can be stabilized at room temperature by adding lithium halides (LiI, LiBr and LiCl) [29,30]. Such addition has been found to result in an even higher Li + conductivity than seen in hexagonal LiBH 4 .…”

Section: Introductionmentioning

confidence: 99%

Ionic conductivity and the formation of cubic CaH2 in the LiBH4–Ca(BH4)2 composite

Sveinbjörnsson

Blanchard

Mýrdal

et al. 2014

Journal of Solid State Chemistry

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“…Whereas the improvement in the hydrogen absorption and release kinetics and thermodynamics of these materials is still under investigation, their recently-discovered high ionic conductivity opens new horizons for applications. Metal borohydride mixtures with halides are proved to form solid solutions [7,[10][11][12][13]. Anion substitution changes the site symmetry of the BH 4 -ions, which is immediately reflected in the vibrational spectra.…”

Section: Introductionmentioning

confidence: 99%

Theoretical and Experimental Study of LiBH4-LiCl Solid Solution

et al. 2012

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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 LiBH 4 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 LiBH 4 . The transformation into the orthorhombic phase in LiBH 4 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 LiBH 4 -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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Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system

Cited by 87 publications

References 24 publications

Unique Hydrogen Desorption Properties of LiAlH4/h-BN Composites

Unique Hydrogen Desorption Properties of LiAlH4/h-BN Composites

Ionic conductivity and the formation of cubic CaH2 in the LiBH4–Ca(BH4)2 composite

Theoretical and Experimental Study of LiBH4-LiCl Solid Solution

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