Interaction of Hydroxyl OH Radical with Graphene Surface: A Density Functional Theory Study
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概要
- 論文の詳細を見る
The interaction of a hydroxyl OH radical with a graphene surface has been investigated by the density functional theory (DFT) method in order to elucidate the radical scavenge mechanism of the graphene surface. The DFT calculation showed that the OH radical binds directly to the carbon atom of the graphene surface and a strong C--O bond is formed. The binding energies were dependent on the cluster size and were distributed in the 4.1--9.5 kcal/mol range at the B3LYP/6-31G(d) level of theory. The potential energy curve plotted as a function of the distance of OH from the surface carbon showed that the OH radical can bind to the carbon atom with a low activation barrier: the barrier heights for n = 7 and 14 were calculated to be 3.9 and 1.9 kcal/mol, respectively. Also, it was found that the structural change from sp2 to sp3-like hybridization occurs by the approach of the OH radical.
- 2013-01-25
著者
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Tachikawa Hiroto
Department Of Materials Chemistry Faculty Of Engineering Hokkaido University
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Kawabata Hiroshi
Department of Electronic Science and Engineering, Kyoto University, Kyoto 606-8501, Japan
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Kawabata Hiroshi
Department of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Iyama Tetsuji
Department of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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