First-principles calculation approaches for semiconductor-liquid interfaces with space-charge layer, electric double layer and bias effect
Project/Area Number |
15K05138
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Research Category |
Grant-in-Aid for Scientific Research (C)
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Allocation Type | Multi-year Fund |
Section | 一般 |
Research Field |
Condensed matter physics I
|
Research Institution | National Institute for Materials Science |
Principal Investigator |
Tateyama Yoshitaka 国立研究開発法人物質・材料研究機構, エネルギー・環境材料研究拠点, グループリーダー (70354149)
|
Project Period (FY) |
2015-04-01 – 2018-03-31
|
Project Status |
Completed (Fiscal Year 2017)
|
Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2017: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2016: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
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Keywords | 物性基礎論 / 表面界面物性 / 触媒・化学プロセス / 化学物理 / 計算物理 / 表面・界面物性 / 触媒 |
Outline of Final Research Achievements |
Though first-principles simulation researches on electrochemical phenomena increase in these days, the applied methods have not taken into account several crucial properties yet. The examples are space-charge layer in semiconductor interface with solution, ion transport across the interfaces etc. To deal with these properties and make a comprehensive elucidation, we have addressed (1) method development for interfacial electron-hole carriers as well as ions, and (2) first-principles calculation analyses of the issues associated with those “charged” bodies as well as comparison between the space-charge layer and electric double layer. Then, we elucidated many novel aspects on the behaviors of electron-hole carriers and ions at the interfaces and made a certain progress in the development. The obtained insights will be useful for future improvement of the efficiency of catalysts and batteries.
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Report
(4 results)
Research Products
(31 results)