Simulation and Calculation of BN Nano-Sensor for Exit Gas of Open Burning Waste: DFT Method

Abstract

ABSTRACT This study has investigated and optimized the detection mechanisms of chlorinated contaminants in the air. The mechanism of detection and thermodynamic study of 2,3,7,8-tetrachlorodibenzo dioxin (2,3,7,8-TCDD) by boron nitride nanotubes (12, 0) (BNNT) are simulated and optimized with the B3LYP/6-31+G(d) method by GAMESS-US program package. The mechanisms of this pollutant adsorption on top of BNNT are examined and the conversion of low-risk products such as 3,4-dichlorophenol (intermediate) to 1-chloropropen and 1-chloropropen-3-ol has been calculated. The results showed that the absorption of pollutants on the surface of BNNT increases its electrical conductivity and therefore conductivity. The BNNT can be used to identify both qualitative and quantitative detection of contaminants. The quantitative structure–activity relationship (QSAR) parameters calculated indicate that toxicity of TCDD decreases after interaction with BNNT.