Aniline Adsorption on the Carbon Nanotubes; A Theoretical Kinetic Study

A hybrid of density functional and molecular mechanic calculations in the ONIOM method has been performed to investigate the kinetics and mechanism ofaniline interaction with the side walls of single-walled carbon nanotubes SWCNTs). The results show that aniline prefers to be chemically adsorbed on the CNTssurface. It was found that the activation energy for adsorption of aniline is 71 kcal/mol. Furthermore, we find that when a aniline molecule was adsorbed on thecarbon nanotubes, a [2+1] cycloadition chemical reaction take places. The study of the electronic structuresand natural bond orbital analysis indicate that the aniline and CNT are interacting strongly, consistent with similar experimental observations