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.
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页码：824 / 831
页数：8
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