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

被引：5

作者：

Mahdavian, Leila ^{[1
]}

机构：

[1] Islamic Azad Univ, Doroud Branch, Dept Chem, POB 133, Doroud, Iran

来源：

POLYCYCLIC AROMATIC COMPOUNDS | 2020年 / 40卷 / 03期

关键词：

Boron nitride nanotube (BNNT); DFT methods; gap energy; 2; 3; 7; 8-tetrachlorodibenzo-p-dioxin (TCDD); DENSITY-FUNCTIONAL THEORY; DECOMPOSITION; FULLERENES; PRISTINE; ANALOGS; GROWTH;

D O I：

10.1080/10406638.2018.1484777

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

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.

引用

页码：824 / 831

页数：8

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