Interaction studies of dichlobenil and isoproturon on square-octagon phosphorene nanotube based on DFT frame work

Square-octagon phosphorene nanotubes (so-PNT) have aroused attention among researchers owing to their interaction with pesticide molecules. In the current report, the adsorption features of dichlobenil, and isoproturon on so-PNT at three different orientations (inner, octa, and tetra vacancy of so-PNT) are explored with the framework of density functional theory. Moreover, the adsorption features are conversed in terms of adsorption energy, band gap variation, charge transfer, and band structure maps. Besides, the adsorption aspects of dichlobenil and isoproturon are also demonstrated with regard to the density of states spectrum. The electron density difference of so-PNT articulates the adsorption features of target molecules. In addition, the outcome of the proposed study enunciates the chemisorption nature of dichlobenil, and isoproturon molecules on so-PNT. Thus, so-PNT can be considered as an efficient material for the removal of dichlobenil, and isoproturon molecules. Furthermore, the chemisorption process is attributed to the presence of polar groups and the aromatic rings in the targets system offering pi- pi interactions and stacking along with electron-donor-acceptor interactions between target contaminants and so-PNT.

Automated summary

The study investigated the adsorption features of dichlobenil and isoproturon on square-octagon phosphorene nanotubes (so-PNT) using density functional theory, demonstrating their chemisorption nature and potential use as an efficient material for removing these pesticide molecules. The presence of polar groups and aromatic rings in the target system was found to contribute to the chemisorption process through pi-pi interactions and electron-donor-acceptor interactions.