Thermodynamical stability of complex transition metal hydrides M 2FeH6

Kazutoshi Miwa; Shigeyuki Takagi; Motoaki Matsuo; Shin-Ichi Orimo

doi:10.1021/jp3122159

Thermodynamical stability of complex transition metal hydrides M ₂FeH₆

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

Research output: Contribution to journal › Article › peer-review

26 Citations (Scopus)

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
Pages (from-to)	8014-8019
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	117
Issue number	16
DOIs	https://doi.org/10.1021/jp3122159
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

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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.",

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AU - Miwa, Kazutoshi

AU - Takagi, Shigeyuki

AU - Matsuo, Motoaki

AU - Orimo, Shin-Ichi

PY - 2013/4/25

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N2 - 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.

AB - 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.

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