Density Functional Theory Study on Interaction of Hydroperoxyl Radical with Graphene Surface

作者：Fukuzumi Takahiro^*; Tachikawa Hiroto

来源：Japanese Journal of Applied Physics, 2012, 51(10): 10NE33.

DOI：10.1143/JJAP.51.10NE33

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 sp(2) to sp(3)-like hybridization occurs by the approach of OOH.

• 出版日期2012-10