2012 Fiscal Year Final Research Report
Material design to control lattice defects in hydrogen storagealloys
| Project/Area Number |
22560697
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Structural/Functional materials
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| Research Institution | Osaka University |
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Principal Investigator |
MIZUNO Masataka 大阪大学, 大学院・工学研究科, 准教授 (50324801)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 格子欠陥 / 水素吸蔵合金 / 原子空孔 / 化学結合状態 / 第一原理計算 |
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| Research Abstract |
Hydrogen storage capacity of LaNi_5is decreased by lattice defects introduced during hydrogen absorption process. We have performed first-principles calculations to evaluate the stability of vacancies in LaNi_5. Our calculated results show that vacancies are energetically stabilized by trapping of hydrogen atoms. Addition of Sn reduces the stability of vacancies because of the repulsive force between Sn and H atoms.
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