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

Document Type : Regular Article

Authors

1 National School of Built and Ground Works Engineering, BP 32, Kouba, Algiers, Algeria

2 USTHB, Laboratory of Thermodynamics and Molecular Modeling, Faculty of Chemistry, BP 32 El Alia, 16111 Bab Ezzouar, Algiers, Algeria

10.22036/pcr.2021.257894.1856

Abstract

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.

Graphical Abstract

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

Keywords