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

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

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Abstract

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.

Original languageEnglish
Article number221908
JournalApplied Physics Letters
Volume98
Issue number22
DOIs
Publication statusPublished - May 30 2011
Externally publishedYes

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metal hydrides
hydrides
synthesis
atoms
hydrogenation
low pressure
enthalpy
electronic structure
anions
thermodynamics
x rays

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

First-principles studies of complex hydride YMn2 H6 and its synthesis from metal hydride YMn2 H4.5. / Matsuo, Motoaki; Miwa, Kazutoshi; Semboshi, Satoshi; Li, Haiwen; Kano, Mika; Orimo, Shin Ichi.

In: Applied Physics Letters, Vol. 98, No. 22, 221908, 30.05.2011.

Research output: Contribution to journalArticle

Matsuo, Motoaki ; Miwa, Kazutoshi ; Semboshi, Satoshi ; Li, Haiwen ; Kano, Mika ; Orimo, Shin Ichi. / First-principles studies of complex hydride YMn2 H6 and its synthesis from metal hydride YMn2 H4.5. In: Applied Physics Letters. 2011 ; Vol. 98, No. 22.
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