First-principles studies of complex hydride YMn2 H6 and its synthesis from metal hydride YMn2 H4.5

Motoaki Matsuo, Kazutoshi Miwa, Satoshi Semboshi, Hai Wen Li, Mika Kano, Shin Ichi Orimo

    研究成果: ジャーナルへの寄稿学術誌査読

    23 被引用数 (Scopus)

    抄録

    First-principles calculations were performed for a complex hydride YMn 2 H6 to investigate its electronic structure and thermodynamic stability. The results indicated that an Y atom and one of two Mn atoms were ionized as Y3+ and Mn2+, respectively, and another Mn atom bound covalently to H atoms to form a [MnH6] 5- complex anion. Based on the enthalpy change of -65 kJ/mol estimated from the calculation, we experimentally verified a possible low-pressure synthesis of YMn2 H6 from a metal hydride YMn2 H4.5. X-ray diffractometry confirmed the formation of YMn2 H6 after hydrogenation below 5 MPa, much lower than the previously reported value of 170 MPa.

    本文言語英語
    論文番号221908
    ジャーナルApplied Physics Letters
    98
    22
    DOI
    出版ステータス出版済み - 5月 30 2011

    !!!All Science Journal Classification (ASJC) codes

    • 物理学および天文学(その他)

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