First-principles study of the adsorption sensitivity of Ni-doped single-walled zigzag (n,0)CNTs (n=4,5,6) toward SO2 molecules

The adsorption of SO2 molecules on the surfaces of Ni-doped single-walled zigzag (n,0)CNTs (n = 4,5,6, Ni-SWCNTs) has been investigated using density functional theory. The adsorption energies and changes in geometric and electronic structures after the adsorption were analyzed to characterize the sensitivity of Ni-SWCNTs toward SO2 molecules. Our calculated results showed that Ni-SWCNTs had much higher adsorption energy, larger net charge...