computational chemistry of anthracene (pah) removal by swnt nano-filters: dft

polycyclic aromatic hydrocarbons (such as, anthracene, benzo[a]pyrene and so on) are non-polar, hydrophobic compounds, which are not ionized. they are only slightly soluble in water. they are very dangerous compounds in the environment. the single-walled carbon nanotube (swnt) is used for removal and conversion of anthracene to low-risk products. in this study, electron transfer between anthracene and swnt (8,8) is evaluated through density functional approach at the level of b3lyp/6-31g. the calculation of the electronic properties shows that swnt is very sensitive to the presence of anthracene molecule. the homo/lumo and gap energy (eg) changes were considerable. according to the calculated thermodynamic parameters through the dft method, it is expected that swnt be a candidate in the elimination of anthracene as well as a gas sensor for its detection and conversion. regarding the thermodynamic results, the absorption of pollutant on nano-surface of swnt is exothermic and spontaneous. the results show that the pollutant can be reduced or eliminated from the environment by single-walled carbon nanotubes.