Computational Investigation of 2,3,7,8-Tetrachlorodibenzo-Para-Dioxin (TCDD) Adsorption on Boron Nitride-Nanotube (BNNT)

Abstract

The sensitivity of boron nitride nanotube (BNNT) to 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) is investigated by M06-2X/6-31++G**. There are different locations on BNNT to close and interact with the TCDD. In this study, the thermodynamic and electric properties, quantitative structure–activity relationship (QSAR), HOMO-LUMO energy, and other parameters are calculated for all these probabilities. The results show, the BNNTs (12, 0) can be used as nano-sensors and nano-filtration to reduce and eliminate the TCDD.

Keywords:

• Boron nitride nanotube (BNNT)
• DFT methods
• gap energy
• 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD)

References

Notes

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