Dye removal from Textile industrial wastewater with using BNNTs as effective adsorbents by Quantum mechanical theory

In this study, the adsorption of azobenzene dyes on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations based on the density functional theory (DFT). The frontier molecular orbital (FMO) analysis and the structural changes at the adsorption site are indicative of Physical absorption on the zigzag BNNT surface. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of (4, 0) zigzag boron nitride nanotube (BNNT) in interaction with azobenzene dyes was investigated based on the DFT calculations. Thermodynamic functional analysis suggests thermodynamicfavourability for adsorption of azo dyes on the surface of BNNT in both gas and aqueous phases. Delocalization of charge density between the bonding and antibonding orbitals calculated by NBO (natural bond orbital) analysis. In the reaction of BNNT with azo dye, the total electronic energy (Eel), resonance energy (E2), HOMO-LUMO energy bond gaps, density of state (DOS), adsorption energies (ΔEAd) and structural parameters were calculated.

Keywords:

Adsorption , Azo dye , BNNTs , Density functional theory (DFT) , Energy bond gap , NBO