The first-principle study of the interaction of the functionalized boron nitride nanotubes via Pd doping and Pd adsorption towards 2,3,7,8-tetrachlorodibenzo-p-dioxin

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-01-28 DOI:10.1016/j.comptc.2025.115106

Ruoxi Wang , Rongxiu Zhu , Dongju Zhang

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Abstract

In order to explore the applications of boron nitride nanotubes (BNNTs) in pollutant detection and removal, we perform two modified methods to functionalize BNNTs via Pd doping and Pd adsorption, and further investigate the adsorption interaction of these functionalized BNNTs towards highly toxic 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) by density functional theory (DFT) calculations. The results revealed that both Pd doping and Pd adsorption induce new impurity electronic states and improve the conductive performance of the BNNTs. However, the BNNT with Pd doping has notable distinctions in the DOS and spin DOSs compared to the BNNT with Pd adsorption, and particularly the former occurs spontaneous magnetization. These two functionalized BNNTs present the larger adsorption energy, clear electron density overlap and significant changes of DOSs towards TCDD with the respective electronic response signals compared with the pristine BNNT. These findings offer new possibilities to functionalize BNNTs via Pd doping or Pd adsorption to detect or remove dioxin.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.