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Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions

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Takagi, S.
Humphries, Terry
Miwa, K.
Orimo, S.
Date
2014
Type
Journal Article

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Takagi, S. and Humphries, T. and Miwa, K. and Orimo, S. 2014. Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions. Applied Physics Letters. 104 (20): Article ID 203901.
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Applied Physics Letters
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Department of Physics and Astronomy
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Copyright 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Takagi, S. and Humphries, T. and Miwa, K. and Orimo, S. 2014. Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions. Applied Physics Letters. 104 (20): Article ID 203901 and may be found at http://scitation.aip.org/content/aip/journal/apl/104/20/10.1063/1.4878775

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Abstract

First-principles calculations were employed to investigate hypothetical complex hydrides (M,M')4FeH8 (M = Na, Li; M'=Mg, Zn, Y, Al). Besides complex anion [FeH6]4-, these materials contain two H- anions, which raise the total anionic charge state from tetravalent to hexavalent, and thereby significantly increasing the number of combinations of countercations. We have determined that similar to complex hydrides (M,M')2FeH6 containing only [FeH6]4-, the thermodynamic stability is tuned by the average cation electronegativity. Thus, the chemical flexibility provided by incorporating H- enhances the tunability of thermodynamic stability, which will be beneficial in obtaining optimal stability for hydrogen storage materials.