The effects of defects in CO2 diffusion through carbon nanotubes

Carbon dioxide diffusion through carbon nanotubes (CNT): (a) Representative equilibrium simulation snapshot for 30 carbon dioxide molecules confined in (8,8) single-walled CNT (SWCNT). The snapshot illustrates the formation of small clusters. The CNT carbon atoms are not shown for clarity; the grey lines connect the centres of the carbon atoms. Carbon atoms are illustrated in red and Oxygen in black; (b) Schematic representation of a doped (8,8) SWCNT. The carbonyl ring has been highlighted by using spheres; blue spheres for the carbon atoms and purple spheres for the oxygen atoms.174