Preparation and theoretical study of functionalized single-wall carbon nanotubes used for water treatment

摘要

Single-wall carbon nanotubes (SWCNTs) were modified by chemical method and were employed as adsorbents to study adsorption of Cu~(2+) from water. The experiments demonstrated that the short time needed to reach equilibrium as well as the high adsorption capacity of Cu~(2+). The electronic and structural properties of Cu~(2+)-SWNTs system was investigated by using density functional theory calculations, and the binding energies and the charge transfers between the Cu~(2+) and the tube are calculated and compared. It is found that that the Cu~(2+) attracted to the CNT surface in an effective physisorption way, which is important for wiping off the heavy metal ions in the water. It is suggesting that both SWCNTs and functionalized SWCNTs are efficient heavy metals sorbents and that they possess good potential applications in water treatment.