Thermodynamical stability of complex transition metal hydrides M 2FeH6

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

研究成果: Article査読

25 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)8014-8019
ページ数6
ジャーナルJournal of Physical Chemistry C
117
16
DOI
出版ステータスPublished - 2013 4 25

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 表面、皮膜および薄膜
  • 物理化学および理論化学

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