2009 Fiscal Year Final Research Report
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
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| Project Period (FY) |
2007 – 2009
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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 |
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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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