Energy Expression of the Chemical Bond between Atoms in Rare Earth Metal Compounds and Its Application to the Design of Hydrogen Storage Materials
| Project/Area Number |
16K06711
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical properties of metals/Metal-base materials
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| Research Institution | Toyota Physical and Chemical Research Institute |
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Principal Investigator |
MORINAGA Masahiko 公益財団法人豊田理化学研究所, フェロー事業部門, 特任フェロー (50126950)
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| Co-Investigator(Kenkyū-buntansha) |
吉野 正人 名古屋大学, 工学研究科, 助教 (10397466)
鎌土 重晴 長岡技術科学大学, 工学研究科, 教授 (30152846)
湯川 宏 名古屋大学, 工学研究科, 助教 (50293676)
本間 智之 長岡技術科学大学, 工学研究科, 准教授 (50452082)
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2018: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2016: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Keywords | 原子化エネルギー / 水素貯蔵材料 / 希土類化合物 / マグネシウム合金 / 合金設計 / 化学結合 / 量子材料設計 / 電子構造 / 酸化物 / マグネシウム化合物 / 金属物性 / 水素 / 計算科学 / 材料設計 |
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| Outline of Final Research Achievements |
An atomization energy approach is investigated to treat the nature of the chemical bond between atoms in the rare earth metal compounds including oxides and borides. The atomization energy is the energy gain or loss of each constituent element by forming the compound. On the basis of the atomization energy concept, a new Mg-based Mg-Gd-Si alloy is designed for the hydrogen storage, in which Gd is a rare earth metal. The presence of Si in this alloy is effective in suppressing the formation of both MgH2 and GdH2 in the course of hydrogenation of the Mg-Gd-Si alloy. As a result, the dehydrogenation reaction could be activated, so that Si is an effective non-metal element in the Mg-based alloy for the hydrogen storage.
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| Academic Significance and Societal Importance of the Research Achievements |
希土類化合物の化学結合を基に、現在の重要課題である水素貯蔵材料の開発への新しい設計指針を提案している。電子レベルからの合金設計は、水素貯蔵材料にも有用である。
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Report
(4 results)
Research Products
(15 results)
