Density Functional Theory Study on Interaction of Hydroperoxyl Radical with Graphene Surface
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概要
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The interaction of hydroperoxyl radical (OOH) with a graphene surface has been investigated by means of density functional theory (DFT) method in order to elucidate the radical scavenge mechanism of graphene surface. The OOH radical is highly reactive and the radical plays an important part of materials chemistry. The DFT calculation showed that the OOH radical binds to the carbon atom of graphene surface and a strong C--O bond is formed. The binding energies were dependent on the cluster size and were distributed in the range 18--25 kcal/mol at the B3LYP/6-31G(d) level of theory. The potential energy curve plotted as a function of C--OOH bond distance showed that the OOH radical approaches to the carbon atom with an activation barrier (the barrier height is distributed in 20--25 kcal/mol). Also, it was found that structural change from sp2 to sp3-like hybridization occurs by the approach of OOH.
- 2012-10-25
著者
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Tachikawa Hiroto
Department Of Materials Chemistry Faculty Of Engineering Hokkaido University
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Fukuzumi Takahiro
Department Of Material Science Himeji Institute Of Technology
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Tachikawa Hiroto
Department of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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