扶手碳纳米管(5.5)和BNNT(5.5)吸附草甘膦的比较研究:一项DFT研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2021-09-01 DOI:10.22036/PCR.2021.257894.1856

Safia Bouhara, D. Hammoutène

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引用次数: 0

摘要

检测草甘膦是非常重要的，因为它已被列为一种可能的致癌物。在文献中，许多纳米管已被用于检测Glyp，其中包括碳纳米管。然而，我们没有发现任何使用BNNT检测它的研究。因此，在本研究中，我们着重在密度泛函理论的框架下，通过第一性原理计算，对B3LYP、M06-2X和B97X-D/6-31G(d)在CNT(5.5)和BNNT(5.5)上的Glyp吸附进行了比较研究。结果表明，BNNT (5.5)/Glyp的吸附能略高于CNT (5.5)/Glyp的吸附能，与NCI分析结果非常吻合。热力学参数还表明，这两种纳米管都能以放热和热力学有利的物理吸附过程检测草甘膦。此外，TDOS和QTAIM分析还揭示了草甘膦与两种纳米管之间的非共价相互作用。

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Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study

Detecting glyphosate is of great importance as it has been classified as a probable carcinogen. In literature, many nanotubes have been used to detect Glyp among them CNT. However, we did not found any study that used BNNT to detect it. So, in this work, we focus on performing a comparative study of the Glyp adsorption on CNT (5.5) and BNNT (5.5) using B3LYP, M06-2X, and B97X-D/6-31G(d) by first-principles calculations in the framework of Density Functional Theory. From our results, we conclude that the adsorption energies of BNNT (5.5)/Glyp are slightly higher than those calculated by CNT (5.5)/ Glyp and are in very close agreement with the NCI analyses. The thermodynamics parameters also showed that the two nanotubes could detect glyphosate with a physisorption process that was exothermic and thermodynamically favourable. Besides that, TDOS and QTAIM analyses revealed the non-covalent interaction between glyphosate and the two nanotubes.

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

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