Chemisorption of Heptachlor and Mirex molecules on beta arsenene nanotubes – A first-principles analysis

Abstract

The utility of hexagonal buckled configuration of beta arsenene nanotube (β-AsNT) in removing the persistent organic pollutants (POPs) – Heptachlor and Mirex which contaminates the water resources and prevails as a threat to the health of animals and human beings is explored in the present inspection. The energy of formation is estimated to be −4.096 eV per atom for the isolated β-AsNT, which verifies the geometric durability of the nanotube. Then, the electronic properties of the pristine/isolated & POP interacted β-AsNT like the Band structure, Projected density of states spectrum, and electron difference density are calculated and comprehended. Moreover, the interacting attributes of POPs on β-AsNT are investigated using adsorption (binding) energy, Bader charge transfer, and average energy gap variation. The admirable adsorption energy, notable Bader charge transfer, and appealing average energy gap variation pronounce the employability of β-Arsenene Nanotube in removing the POPs – Heptachlor and Mirex from the water resources.