Diameter of Single-Walled Carbon Nanotubes (SWCNTs) as an Effective Factor in the Detection and Degradation of PCBs

ABSTRACT

Polychlorinated biphenyls (PCBs) are chlorinated organic compounds and well known carcinogenic and toxic pollutants. Currently, their detection and degradation to products with less risk are among environmental and health priorities. Passing 2,2′,4,4′,5,5′-Hexachlorobiphenyl (PCB-153) through the armchair single-walled carbon nanotubes (SWCNTs) (8, 8) and (10, 10) was investigated by Modified Neglect of Diatomic Overlap in the semi-empirical method. The analysis of results suggests that there are meaningful changes in the middle of the tubes. Based on the obtained evidence, the nanotubes have substantial potential to interact with the PCB-153 molecule effectively. The results show that the increased diameter in the armchair SWCNTs improves the detection and degradation potential of the tube to PCBs. According to the calculated thermodynamic parameters, the diameter of nano-structures is an effective factor in PCBs removal efficiency, as it could be helpful to make a more sensitive PCB nano-sensor.

KEYWORDS:

• MNDO
• nanotube diameter
• polychlorinated biphenyl (PCB)
• single-walled carbon nanotube (SWCNT)
• theoretical method