DFT study on the adsorption properties of aldrin and dieldrin molecules on blue phosphorene nanotubes

The potent removal of the chlorinated persistent organic pollutants (POPs) that are categorized as Dirty Dozen by the Stockholm Convention - Aldrin and Dieldrin, by (8,8) armchair blue-Phosphorene nanotube (blue-PNT) is explored in the study by utilising the density functional framework. Besides, the structural firmness of the chief component is affirmed from the negative magnitude of cohesive formation energy (-3.766 eV per atom). Further, the significant interaction features of the POPs interacted blue-PNT like the supreme adsorption energy, average band gap variation, and desirable Bader charge transfer proposes the utility of blue-PNT to remove the POPs - aldrin and dieldrin.

Automated summary

The study explores the potent removal of chlorinated persistent organic pollutants (POPs) Aldrin and Dieldrin by (8,8) armchair blue-Phosphorene nanotube (blue-PNT) using density functional framework. The structural firmness and significant interaction features of blue-PNT with POPs affirm its utility in removing the pollutants.