2020 Fiscal Year Annual Research Report
安全電池実現のための適切添加剤を用いた先端的非引火性電解液の理論的設計
| Project/Area Number |
19F19040
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| Research Institution | Nagoya University |
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Principal Investigator |
長岡 正隆 名古屋大学, 情報学研究科, 教授 (50201679)
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| Co-Investigator(Kenkyū-buntansha) |
BOUIBES AMINE 名古屋大学, 情報学研究科, 外国人特別研究員
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| Project Period (FY) |
2019-04-25 – 2021-03-31
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| Keywords | Computational design / Nonflammable electrolyte / Dilution / SEI film formation / Red Moon methodology |
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| Outline of Annual Research Achievements |
The main goal of this study is to design computationally an advanced non-flammable electrolyte for a practical safe Li-ion batteries. For that, we focused on the dilution the highly salt-concentrated (HC) electrolyte based on non-flammable trimethyl-phosphate (TMP) solvent. First, we aimed to investigate the microscopic mechanism of the solid electrolyte interphase (SEI) layer formation in HC TMP-based electrolyte. Using Red Moon methodology, it was revealed that a large amount of salt anions is localized on the SEI surface in HC electrolyte, enhancing the network formation of a dense inorganic layer with SEI salt-derived species. Next, we aimed to “dilute” such HC TMP-based electrolyte in order to address its low ionic conductivity and high viscosity. For that, new hydrofluoroethers (HFEs) were designed with high degree of fluorination. Using MD and QM calculations, self-diffusion constant of Li+ and the ionic conductivity should be significantly improved by dilution with bis(1,1,2,2-tetrafluoro ethyl) ether (B2E) and bis(pentafluoro ethyl) ether (BPE) compared to other common HFE diluents. In addition, HFEs have high ability to form a localized-concentrated electrolyte in HC TMP-based solution, leading to high expectation for the formation of a stable and a compact inorganic SEI film. Finally, the elasticity of the SEI layer was investigated through the microscopic analysis of the composition effect of the SEI on its mechanical properties. The ductility of the SEI were evaluated as well as the role of each electrolyte compound on the SEI stability.
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| Research Progress Status |
令和2年度が最終年度であるため、記入しない。
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| Strategy for Future Research Activity |
令和2年度が最終年度であるため、記入しない。
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Research Products
(1 results)
