Sensitivity Investigation of SW-B₈₀N₈₀ Nanotube to Polychlorinated Biphenyl-153 (PCB-153): DFT Methods

ABSTRACT

Polychlorinated biphenyls (PCBs) is one of the most persistent organic pollutants that exist in the atmosphere and can be concentrated in lithosphere and hydrosphere. Because of low biodegradability and lipophilicity, PCBs accumulate in fatty tissues and through oxidative stress could lead to cancers and central nervous system disorders. Currently, degradation of these synthetic pollutants is one of the environmental issues. The aim of this study is to provide a sensor for detection of PCB-153 (PCB-153). Nano boron nitride compounds (B_nN_m) are magic materials with high stability that can be used as a sensor for detection of chlorinated aromatic compounds. In this study, sensitivity of B₈₀N₈₀ as a form of single-walled boron nitride nanotubes (SW-B₈₀N₈₀ nanotube (8,8)) to PCB-153 has been investigated. The PCB-153 is closed to the SW-B₈₀N₈₀ nanotube and electron exchanges between them have been evaluated using density functional calculations by B3LYP/6–31G^* method. The calculation of the electronic properties has shown that SW-B₈₀N₈₀ nanotube is very sensitive to the presence of PCB-153 molecules. The HOMO/LUMO and gap energy (E_g) changes were considerable. Gap energy decreased from 4.214 eV to 2.022 eV during the formation of complex PCB-153-SW-B₈₀N₈₀ nanotube that leads to conversion of PCB-153 into the other products. According to thermodynamic parameter calculation through the IR-DFT method, it is expected that SW-B₈₀N₈₀ nanotube will be a suitable candidate in the elimination of PCB-153, as well as a gas sensor.

KEYWORDS:

• B3LYP/6–31G^* method
• gas nano-sensor
• polychlorinated biphenyl-153 (PCB-153)
• single-walled boron nitride nanotube (SW-B₈₀N₈₀ nanotube)