Remove of toxic pyridine from environmental systems by using B12N12 nano-cage

Abstract

Adsorption of pyridine by using density functional theory calculations at the B3LYP/6-31G* level on B12N12 nano-cage in terms of energetic, geometric, and electronic properties was investigated. The pyridine prefers to adsorb via its nitrogen atom on the Lewis acid sites of B atoms of the nano-cage, releasing energy of 30.46kcal/mol with a significant NBO charge transfers of 0.35|e| from the pyridine to the nano-cage. On the basis of calculated density of states, the electronic properties of the B12N12 nano-cage are strongly changed upon the pyridine adsorption. It is indicating that the electronic properties of the B12N12 nano-cage are very sensitive to the pyridine molecule. Presence of polar solvent increases the pyridine adsorption on the nano-cage. Based on calculated results, the B12N12 nano-cage is expected to be a potential efficient adsorbent for adsorption of toxic pyridine in environmental systems.