Establishment of Modeling Technique for Optimization of Li-air Battery
| Project/Area Number |
25420749
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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 |
Structural/Functional materials
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| Research Institution | Kogakuin University |
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Principal Investigator |
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| Research Collaborator |
YAMAMOTO Wataru
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2014: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2013: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 金属空気電池 / 分極曲線 / マルチスケールシミュレーション / 第一原理計算 / リチウム / 電極 / 劣化 / シミュレーション / リチウム空気電池 / マルチスケール / 充放電曲線シミュレータ / 計算化学 / カソード空気極 / 格子ボルツマン法 / 細孔閉塞 / カーボン |
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| Outline of Final Research Achievements |
Modeling of Li-air battery were carried out to evaluate battery performance theoretically based on the atomistic information. Concerning Li-air battery, design of cathode structure is crucial to determine the battery performance. To model the cathode structure of porous carbon, we investigated a deposition mechanism of discharged product of Li2O2 by first principles molecular dynamics. Based on the information regarding molecular dynamics we constructed a numerical model to represent the polarization curve of L-air battery, which successfully describes the experimental observations. We also applied first principles molecular dynamics to calculating a free energy change needed for charging process to study the relationship to the porous structure and battery performance. Similar multi-scale modeling techniques are applied to polymer electrolyte in Li-air battery and revealed its effect on battery performance.
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Report
(4 results)
Research Products
(24 results)
