2013 Fiscal Year Final Research Report
Theoretical study on elucidation of the mechanism of oxygen reduction reaction and development of carbon alloy electrodes.
| Project/Area Number |
23560934
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Catalyst/Resource chemical process
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| Research Institution | Kyoto Institute of Technology |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
YAMABE Tokio 長崎総合科学大学, 付置研究所, 教授 (80025965)
YUMURA Takashi 京都工芸繊維大学, 工芸科学研究科, 准教授 (80452374)
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| Project Period (FY) |
2011 – 2013
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| Keywords | 燃料電池 / 炭素電極 / 密度汎関数法 / 酸素還元反応 |
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| Research Abstract |
Oxygen reduction reaction on carbon alloy electrodes was investigated at the elementary step level using the density functional method calculation and model molecules for graphene such as coronene. Oxygen molecule is not adsorbed on unsubstituted graphene but is adsorbed on nitrogen substituted graphene through the interactions of unpaired electrons. Adsorption depends on the magnitude of unpaired electrons, and is stronger at the peripheral sites than at the inner sites within molecules. This is explained in terms of flexibility of the hybridization change from sp2+p to sp3, the latter can make a stronger bonding with oxygen molecules.
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