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

Shigeyuki Takagi, Terry D. Humphries, Kazutoshi Miwa, Shin Ichi Orimo

Research output: Contribution to journalArticle

16 Citations (Scopus)

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.

Original languageEnglish
Article number203901
JournalApplied Physics Letters
Volume104
Issue number20
DOIs
Publication statusPublished - 2014 May 19

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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