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論文

True Boundary for the formation of homoleptic transition-metal hydride complexes

高木 成幸*; 飯島 祐樹*; 佐藤 豊人*; 齋藤 寛之; 池田 一貴*; 大友 季哉*; 三輪 和利*; 池庄司 民夫*; 青木 勝敏*; 折茂 慎一*

Angewandte Chemie; International Edition, 54(19), p.5650 - 5653, 2015/05

https://doi.org/10.1002/anie.201500792
 被引用回数：30 パーセンタイル：67.53(Chemistry, Multidisciplinary)

Despite many exploratory studies over the past several decades, the presently known transition metals that form homoleptic transition-metal hydride complexes are limited to the Groups 7-12. Here we present evidence for the formation of Mg$$_{3}$$CrH$$_{8}$$, containing the first Group 6 hydride complex [CrH$$_{7}]$$$$^{5-}$$.

論文

Unusual sevenfold coordination of Ru in complex hydride Na$$_{3}$$RuH$$_{7}$$; Prospect for formation of [FeH$$_{7}$$]$$^{3-}$$ anion

高木 成幸*; 池庄司 民夫*; 松尾 元彰*; 佐藤 豊人*; 齋藤 寛之; 青木 勝敏; 折茂 慎一*

Applied Physics Letters, 103(11), p.113903_1 - 113903_4, 2013/09

https://doi.org/10.1063/1.4821260
 被引用回数：9 パーセンタイル：38.59(Physics, Applied)

We used density-functional calculations to clarify the origin of the unusual sevenfold coordination of Ru by H in Na$$_{3}$$RuH$$_{7}$$. We found that the ${it D$_{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 3${it d}$ analog, Li$$_{3}$$FeH$$_{7}$$, which has a gravimetric hydrogen density of 8.4 mass%. The calculated enthalpychange of -16 kJ/mol H$$_{2}$$ for the reaction, 3LiH + Fe + 2H$$_{2}$$ $$rightarrow$$ Li$$_{3}$$FeH$$_{7}$$, reveals a possible route to a stable complex hydride containing [FeH$$_{7}$$]$$^{3-}$$.

論文

Density-functional study of perovskite-type hydride LiNiH$$_{3}$$ and its synthesis; Mechanism for formation of metallic perovskite

高木 成幸*; 齋藤 寛之; 遠藤 成輝; 佐藤 龍太郎*; 池庄司 民夫*; 松尾 元彰*; 三輪 和利*; 青木 勝敏; 折茂 慎一*

Physical Review B, 87(12), p.125134_1 - 125134_6, 2013/03

https://doi.org/10.1103/PhysRevB.87.125134
 被引用回数：12 パーセンタイル：49.51(Materials Science, Multidisciplinary)

A metallic perovskite-type hydride LiNiH$$_{3}$$ was synthesized based on first-principles prediction. We theoretically examined its electronic structure and found that half of the Ni-H derived antibonding states are occupied and that the modest thermodynamic stability depends on a delicate balance between (1) destabilization and (2) alleviation of compression frustration in corner-sharing octahedra, both of which arise from occupation of antibonding states. Through density-functional analyses of the electronic structure and lattice instability extending over Li$$T$$H$$_{3}$$ series ($$T$$ = Fe, Co, Ni, and Cu), we showed that the balance is in fact reflected in their thermodynamic stability.

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