Utilization of Inner Space of Carbon Nanotube for Designing Functionalized Catalysts

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In this study, we investigated site-selective functionalization of carbon nanotubes by means of density functional theory (DFT) calculations. When some of KMnO4 add to nanotube surface, the substituents are arranged along a tube axis, to create large holes. Such holes have ability to trap metal atoms or clusters. Based on the DFT findings, we created conceptually dicopper species supported by the inner surface of a nanotube with such a hole. However, we found that it is difficult to activate O2 molecule by the inner dicopper species.