Title of article :
Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study
Author/Authors :
bouhara, s. university of science and technology houari boumediene (usthb) - faculty of chemistry - laboratory of thermodynamics and molecular modeling, Bab Ezzouar, Algeria , bouhara, s. national school of built and ground works engineering, Kouba, Algeria , hammoutène, d. university of science and technology houari boumediene (usthb) - faculty of chemistry - laboratory of thermodynamics and molecular modeling, Bab Ezzouar, Algeria
Abstract :
Detecting glyphosate is of great importance as it has been classified as a probable carcinogen. In literature, many nanotubes, including carbon nanotube (CNT), have been used to detect glyphosate (Glyp). However, no study has been conducted on boron nitride nanotube (BNNT) as an adsorbate for Glyp. So, this work focuses on performing a comparative study on the Glyp adsorption on CNT(5.5) and BNNT(5.5) using B3LYP, M06-2X and B97X-D/6-31G(d) by first-principle calculations in the framework of Density Functional Theory. Based on the results, the adsorption energies of BNNT(5.5)/Glyp are slightly higher than those of CNT(5.5)/Glyp and are in very close agreement with the NCI analysis. The thermodynamic parameters also showed that the two nanotubes could detect glyphosate with a physisorption process that was exothermic and thermodynamically favourable. In addition, TDOS and QTAIM analyses revealed the noncovalent interaction between glyphosate and the two nanotubes.
Keywords :
Glyphosate , Boron nitride nanotube , Carbon nanotube , DFT , QTAIM and TDOS
Journal title :
Physical Chemistry Research
Journal title :
Physical Chemistry Research
