| Authors | M. Hamadanian Z. Tavangar S. Naseh |
|---|---|
| Journal | Materials Research Express |
| Paper Type | Full Paper |
| Published At | 2016 |
| Journal Grade | ISI |
| Journal Type | Typographic |
| Journal Country | Iran, Islamic Republic Of |
Abstract
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.