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 (۸,۸) is evaluated through density functional approach at the level of B۳LYP/۶-۳۱G. 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.

Keywords:

Polycyclic aromatic hydrocarbons (PAHs) , SWNT (۸ , ۸) , Density of states (DOSs) , Computational Methods