DFT study of the adsorption of 2,3,7,8-tetrachlorodibenzo-p-dioxin on pristine and Ni-doped boron nitride nanotubes

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• 作者：Ruoxi Wang^a ; Dongju Zhang^b ; ^{zhangdj@sdu.edu.cn} ; Chengbu Liu^b
• 关键词：Boron nitride nanotubes ; Ni doping ; TCDD ; Adsorption ; DFT
• 刊名：Chemosphere
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：168
• 期：Complete
• 页码：18-24
• 全文大小：1752 K
• 卷排序：168

文摘

The adsorption of TCDD on the pristine and Ni-doped BNNTs is investigated by DFT calculations. The Ni-doped BNNTs present much higher reactivities toward TCDD than the pristine BNNTs. The doping of Ni remarkably improves the electronic property of the BNNT. Ni-doped BNNTs are expected to be potential materials for detecting or removing TCDD.