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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| Project Status |
Completed (Fiscal Year 2020)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2020: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2019: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2018: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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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 / 電極界面 / 電位 / 積分方程式 / 電気化学理論 / 固液界面 / 電極反応 |
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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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| 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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Report
(4 results)
Research Products
(29 results)
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[Journal Article] Tailored Photoluminescence Properties of Ag(In,Ga)Se2 Quantum Dots for Near-Infrared In Vivo Imaging2020
Author(s)
Tatsuya Kameyama, Hiroki Yamauchi, Takahisa Yamamoto, Toshiki Mizumaki, Hiroshi Yukawa, Masahiro Yamamoto, Shigeru Ikeda, Taro Uematsu, Yoshinobu Baba, Susumu Kuwabata, Tsukasa Torimoto
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Journal Title
ACS Applied Nano Materials
Volume: 3
Issue: 4
Pages: 3275-3287
DOI
Related Report
Peer Reviewed / Open Access
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[Journal Article] Treatment of oral cancer using magnetized paclitaxel2018
Author(s)
Nakakaji Rina、Umemura Masanari、Mitsudo Kenji、Kim Jeong-Hwan、Hoshino Yujiro、Sato Itaru、Masuda Takatsugu、Yamamoto Masahiro、Kioi Mitomu、Koizumi Toshiyuki、Fujita Takayuki、Yokoyama Utako、Iida Masaki、Sato Motohiko、以下7名
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Journal Title
Oncotarget
Volume: 9
Issue: 21
Pages: 15591-15605
DOI
Related Report
Peer Reviewed / Open Access
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