Theoretical insights on the storage of carbon dioxide using single-walled carbon nanotubes

In this study, we propose the theoretical investigation of carbon dioxide inside of a zigzag (10.0) SWNT. The results revealed that the carbon dioxide monomers and dimers have an intrinsic tendency to go into the cavity of the nanotube. The adsorption energies also suggested dimerization inside of the nanotube is a realistic probability.

► Carbon dioxide monomers and dimers have an intrinsic tendency to go into the cavity of the nanotube.
► The primary force that acted between the two species was via dispersion.
► The dimerization process could also readily take place.
► The molecules tended to polarize to the walls.
► The future of nanotubes as ecological remediation factors.