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

doi:10.1063/1.3597363

First-principles studies of complex hydride YMn₂ H₆ and its synthesis from metal hydride YMn₂ H_4.5

Motoaki Matsuo, Kazutoshi Miwa, Satoshi Semboshi, Hai Wen 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 H_4.5. 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 language	English
Article number	221908
Journal	Applied Physics Letters
Volume	98
Issue number	22
DOIs	https://doi.org/10.1063/1.3597363
Publication status	Published - May 30 2011

All Science Journal Classification (ASJC) codes

Physics and Astronomy (miscellaneous)

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

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.",

author = "Motoaki Matsuo and Kazutoshi Miwa and Satoshi Semboshi and Li, {Hai Wen} and Mika Kano and Orimo, {Shin Ichi}",

note = "Funding Information: Valuable communication with the groups of Dr. S. Towata of Toyota Central R&D Laboratories, Inc. and Dr. Y. Nishihata and Dr. D. Matsumura of Japan Atom Energy Agency is highly appreciated. The authors would like to thank Ms. N. Warifune, Ms. H. Ohmiya, and Mr. T. Yamauchi for their technical supports. This research was funded by “Funding Program for Next Generation World-Leading Researchers (No. GR008).”",

year = "2011",

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doi = "10.1063/1.3597363",

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AU - Matsuo, Motoaki

AU - Miwa, Kazutoshi

AU - Semboshi, Satoshi

AU - Li, Hai Wen

AU - Kano, Mika

AU - Orimo, Shin Ichi

N1 - Funding Information: Valuable communication with the groups of Dr. S. Towata of Toyota Central R&D Laboratories, Inc. and Dr. Y. Nishihata and Dr. D. Matsumura of Japan Atom Energy Agency is highly appreciated. The authors would like to thank Ms. N. Warifune, Ms. H. Ohmiya, and Mr. T. Yamauchi for their technical supports. This research was funded by “Funding Program for Next Generation World-Leading Researchers (No. GR008).”

PY - 2011/5/30

Y1 - 2011/5/30

N2 - 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.

AB - 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.

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First-principles studies of complex hydride YMn₂ H₆ and its synthesis from metal hydride YMn₂ H_4.5

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