The modification of benzene adsorption on zigzag single-wall carbon nanotubes by carboxylation

چکیده مقاله

In this work, the adsorption of benzene molecule on (10,0) functionalized zigzag single-wall carbon nanotubes was studied using density functional theory. Geometric structures, adsorption energies and electronic properties of five supercells were investigated. It was found that the carboxylation causes a notable increment in the adsorption capability ofSWCNTin uptaking benzene as a pollutant molecule. The highest absorbency was achieved when benzene molecule had interaction with both SWCNTandCOOHfunctional group through π-π interaction and hydrogen bonding.