First principles simulation of electrochemical reaction at metal/water interface
| Project/Area Number |
19340077
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Condensed matter physics I
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| Research Institution | National Institute of Advanced Industrial Science and Technology (2008-2009)
The University of Tokyo (2007) |
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Principal Investigator |
OTANI Minoru National Institute of Advanced Industrial Science and Technology, 計算科学研究部門, 研究員 (50334040)
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| Co-Investigator(Kenkyū-buntansha) |
SUGINO Osamu 東京大学, 物性研究所, 准教授 (90361659)
MORIKAWA Yoshitada 大阪大学, 産業科学研究所, 准教授 (80358184)
TATEYAMA Yosihisa 物質材料研究機構, その他・研究員 (70354149)
HAMADA Ikutaro 東北大学, 原子分子材料科学高等研究機構, 助教
浜田 幾太郎 大阪大学, 産業科学研究所, 招聘研究員 (80419465)
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| Project Period (FY) |
2007 – 2009
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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥17,420,000 (Direct Cost: ¥13,400,000、Indirect Cost: ¥4,020,000)
Fiscal Year 2009: ¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2008: ¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2007: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
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| Keywords | 固液界面 / 電気化学反応 / 燃料電池 / 分子動力学 / シミュレーション / 電気二重層 / 第一原理計算 / 分子動力学シミュレーション / 有効遮蔽媒質法 / ブルームーンアンサンブル法 / 水素発生反応 / 有効遮蔽 |
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| Research Abstract |
Based on the first-principles molecular dynamics simulations, we have elucidated many physical phenomena under applied bias potential to the electrode/electrolyte interface. Especially, we have studied electrochemical reactions on the interface, structure of electric bilayer and variation of the vibration frequency adsorbed atoms and molecules.
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Report
(4 results)
Research Products
(56 results)
