Unusual sevenfold coordination of Ru in complex hydride Na 3RuH7: Prospect for formation of [FeH7] 3- anion

Shigeyuki Takagi; Tamio Ikeshoji; Motoaki Matsuo; Toyoto Sato; Hiroyuki Saitoh; Katsutoshi Aoki; Shin Ichi Orimo

doi:10.1063/1.4821260

Unusual sevenfold coordination of Ru in complex hydride Na ₃RuH₇: Prospect for formation of [FeH₇] ^3- anion

Shigeyuki Takagi, Tamio Ikeshoji, Motoaki Matsuo, Toyoto Sato, Hiroyuki Saitoh, Katsutoshi Aoki, Shin Ichi Orimo

研究成果: Article › 査読

8 被引用数 (Scopus)

抄録

We used density-functional calculations to clarify the origin of the unusual sevenfold coordination of Ru by H in Na₃RuH₇. We found that the D_5h symmetry of the ligands enables the formation of strong covalent bonds of Ru and H through ligand-field effects, stabilizing the sevenfold coordination. We also examined the possible synthesis of the hypothetical 3d analog, Li₃FeH₇, which has a gravimetric hydrogen density of 8.4 mass%. The calculated enthalpy change of -16 kJ/mol H₂ for the reaction, 3 LiH + Fe + 2 H₂ → Li₃ FeH₇, reveals a possible route to a stable complex hydride containing [FeH₇]^3-.

本文言語	English
論文番号	113903
ジャーナル	Applied Physics Letters
巻	103
号	11
DOI	https://doi.org/10.1063/1.4821260
出版ステータス	Published - 2013 9月 9
外部発表	はい

ASJC Scopus subject areas

物理学および天文学（その他）

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10.1063/1.4821260

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title = "Unusual sevenfold coordination of Ru in complex hydride Na 3RuH7: Prospect for formation of [FeH7] 3- anion",

abstract = "We used density-functional calculations to clarify the origin of the unusual sevenfold coordination of Ru by H in Na3RuH7. We found that the D5h symmetry of the ligands enables the formation of strong covalent bonds of Ru and H through ligand-field effects, stabilizing the sevenfold coordination. We also examined the possible synthesis of the hypothetical 3d analog, Li3FeH7, which has a gravimetric hydrogen density of 8.4 mass%. The calculated enthalpy change of -16 kJ/mol H2 for the reaction, 3 LiH + Fe + 2 H2 → Li3 FeH7, reveals a possible route to a stable complex hydride containing [FeH7]3-.",

author = "Shigeyuki Takagi and Tamio Ikeshoji and Motoaki Matsuo and Toyoto Sato and Hiroyuki Saitoh and Katsutoshi Aoki and Orimo, {Shin Ichi}",

note = "Funding Information: We are grateful to K. Miwa of Toyota Central Research and Development Laboratories, Inc., for helpful discussions. We also gratefully acknowledge the use of SR16000 supercomputing resources at the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University. This work was supported by JSPS KAKENHI Grant No. 25220911. ",

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T2 - Prospect for formation of [FeH7] 3- anion

AU - Takagi, Shigeyuki

AU - Ikeshoji, Tamio

AU - Matsuo, Motoaki

AU - Sato, Toyoto

AU - Saitoh, Hiroyuki

AU - Aoki, Katsutoshi

AU - Orimo, Shin Ichi

N1 - Funding Information: We are grateful to K. Miwa of Toyota Central Research and Development Laboratories, Inc., for helpful discussions. We also gratefully acknowledge the use of SR16000 supercomputing resources at the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University. This work was supported by JSPS KAKENHI Grant No. 25220911.

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Y1 - 2013/9/9

N2 - We used density-functional calculations to clarify the origin of the unusual sevenfold coordination of Ru by H in Na3RuH7. We found that the D5h symmetry of the ligands enables the formation of strong covalent bonds of Ru and H through ligand-field effects, stabilizing the sevenfold coordination. We also examined the possible synthesis of the hypothetical 3d analog, Li3FeH7, which has a gravimetric hydrogen density of 8.4 mass%. The calculated enthalpy change of -16 kJ/mol H2 for the reaction, 3 LiH + Fe + 2 H2 → Li3 FeH7, reveals a possible route to a stable complex hydride containing [FeH7]3-.

AB - We used density-functional calculations to clarify the origin of the unusual sevenfold coordination of Ru by H in Na3RuH7. We found that the D5h symmetry of the ligands enables the formation of strong covalent bonds of Ru and H through ligand-field effects, stabilizing the sevenfold coordination. We also examined the possible synthesis of the hypothetical 3d analog, Li3FeH7, which has a gravimetric hydrogen density of 8.4 mass%. The calculated enthalpy change of -16 kJ/mol H2 for the reaction, 3 LiH + Fe + 2 H2 → Li3 FeH7, reveals a possible route to a stable complex hydride containing [FeH7]3-.

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