Thermodynamical stability of complex transition metal hydrides M 2FeH6

Kazutoshi Miwa, Shigeyuki Takagi, Motoaki Matsuo, Shin Ichi Orimo

Research output: Contribution to journalArticlepeer-review

32 Citations (Scopus)


The thermodynamical stability of complex transition metal hydrides M 2FeH6 is investigated by first-principles density-functional calculations. In addition to the reported alkaline-earth compounds (M = Mg, Ca, and Sr), hypothetical Mn2FeH6 and Zn2FeH6 are considered to examine chemical trends. Some double-cation systems, (MM′)FeH6, are also taken into consideration. A good correlation between the standard heats of formation of these compounds and the electronegativities of cation elements can be found as done in borohydrides [Nakamori et al., Phys. Rev. B2006, 74, 045126]. A cation electronegativity is found to be a good indicator to estimate the stability of Fe-based complex transition metal hydrides.

Original languageEnglish
Pages (from-to)8014-8019
Number of pages6
JournalJournal of Physical Chemistry C
Issue number16
Publication statusPublished - 2013 Apr 25


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