The adsorption of methanol at the defective site of single-walled carbon nanotube

The adsorption of methanol on the perfect and defective single-walled carbon nanotubes (SWCNTs) has been investigated using effective cluster models in conjunction with density functional theory. It has been found that methanol is adsorbed very weakly on the sidewall of perfect SWCNT, which is in agreement with experiment observation. In contrast, it is quite interesting to find that methanol is not only strongly chemisorbed at the zigzag edge site of defective SWCNT, but also the O–H bond of methanol is completely dissociated. This suggests that the zigzag edge of SWCNT can be the active site for adsorption and activation of methanol. However, the adsorption of methanol at the armchair edge of SWCNT is rather weak, hence suggesting the crucial effect of local edge carbon atoms arrangement on the adsorption behavior of methanol on carbon nanotubes.