Abstract
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 language | English |
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Pages (from-to) | 8014-8019 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry C |
Volume | 117 |
Issue number | 16 |
DOIs | |
Publication status | Published - 2013 Apr 25 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Surfaces, Coatings and Films
- Physical and Theoretical Chemistry