2013 Fiscal Year Final Research Report
Conduction Process of Anion in Alkaline Fuel Cell by Quantum Chemical Molecular Dynamics Method
| Project/Area Number |
23760023
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Thin film/Surface and interfacial physical properties
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| Research Institution | Tohoku University |
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Principal Investigator |
OZAW Nobuki 東北大学, 工学(系)研究科(研究院), 助教 (60437366)
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| Project Period (FY) |
2011 – 2013
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| Keywords | 計算科学シミュレーション / 高速化 / アニオン / 表面反応 / 伝導プロセス |
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| Research Abstract |
In order to develop a high efficient alkaline fuel cell, I investigated an anionic conduction process on a surface of metal catalyst by computational simulation. At first, to enable the simulation of the large-scale model, I speeded out developed tight-binding quantum molecular dynamics code. Then, I realized a high speed calculation 100 times as large as a conventional calculation code. Next, I investigated the anionic diffusion process on Pt and Ag nano-particles by first-principles calculation to evaluate the anionic conduction process on the nano-particles catalyst. Then, the diffusion barrier on the Pt nano-particle shows no value, while that on the Ag nano-particle takes a value of 7.65 kcal/mol.
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