Chemisorption of NO2 on carbon nanotubes

The chemisorption of NO2 on carbon nanotubes is studied by modeling the interaction between NO2 and N2O4 with an infinitely long (8,0) single-walled carbon nanotube, using planewave/pseudopotential-based density functional theory (DFT). The results indicate that the (8,0) tube is more reactive toward NO2 than graphite, due to the curvature on the rolled graphene sheet.