2010 Fiscal Year Final Research Report
First-principles simulations of hydrogen-evolution reaction on electrode surfaces
| Project/Area Number |
21740228
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Condensed matter physics I
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| Research Institution | Tohoku University |
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Principal Investigator |
HAMADA Ikutaro Tohoku University, 原子分子材料科学高等研究機構, 助教 (80419465)
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| Project Period (FY) |
2009 – 2010
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| Keywords | 表面 / 界面 |
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| Research Abstract |
Ab initio molecular dynamics simulations on hydrogen association reactions at water/Pt(111) interface have been performed to elucidate the microscopic mechanism of the hydrogen evolution reaction (HER) on the platinum electrode. Calculated activation barriers for Heyrovsky and Tafel steps in HER suggest that the latter is favored on Pt(111). However, further development of efficient methods and their application to the simulations on potential and hydrogen coverage dependences are required for a complete understanding of the reaction mechanism of HER.
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Research Products
(9 results)
