2020 Fiscal Year Final Research Report
Theoretical studies on the mechanism of the electrode interfacial phenomena by the integral equation with first-principles calculation
| Project/Area Number |
18K05307
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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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| Review Section |
Basic Section 36020:Energy-related chemistry
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| Research Institution | Konan University |
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Principal Investigator |
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Keywords | 電気二重層 / 電極界面現象 / 第一原理計算 / 統計力学モデル / 微分キャパシタンス |
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| Outline of Final Research Achievements |
The theoretical studies on the chemical phenomena at the electrode interface is not easy, because the quantum and molecular simulation of the inhomogeneous system of the electrode | electrolyte interface needs great computational resources. In this study we did quantum calculation for metal and integral equation model for electrolyte and continuum model for electrical double layer and the potential dependence of the differential capacitance for different electrolyte concentrations was obtained. The results are qualitatively in agreement with the experimental results but some discrepancy are found in the absolute value of the differential capacitance.
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| Free Research Field |
表面界面物理化学
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| Academic Significance and Societal Importance of the Research Achievements |
電池やキャパシターなどの電気化学デバイスの性能をあげることは，多くの科学・技術者にとって大変興味のあることであるが，電極界面での現象を量子論，分子論レベルで理解されているとは言いがたく，その性能をあげることを困難にしている。本研究では，電極界面での現象を必要不可欠である理論の最小レベルをつかい，微分キャパシタンスの実験データと直接比較することに意義がある。このモデルが成功すれば，より複雑な電気化学系に拡張できる。
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