Polychlorinated biphenyl (PCBs) are high resistant pollutants which cause adverse health effects in recent years. The accumulation of these toxic compounds in the food chain lead to oxidative stress in various ecosystems. Detection, absorption, and elimination of them are an environmental priority. Passing of PCB-153 through the armchair single walled carbon nanotube (SWNT) (8,8) were investigated by MNDO in semi-empirical quantum method. Calculated electrical and thermodynamic properties show a sudden change in the middle of the tube which may act as a trap for the studied pollutant. The results indicated the nanotube has considerable ability to interact with PCB-153 and cause its degradation. According to calculated thermodynamic parameters through the molecular modeling, it is expected that single wall carbon nanotube is a candidate in remediation of PCBs as well as in gas sensor devices for detection of them. The median tube is a place for trapping pollutants.
Russian Journal of Applied Chemistry – Springer Journals
Published: Dec 23, 2015
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