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, 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 non-covalent interaction between glyphosate and the two nanotubes.