Removal of Pb+2 and Cd+2 pollutants using B12N12 Nanocage: A DFT Study

Lead poisoning can cause severe injuries to central nervous system, kidney, liver and reproductive system due to its multiple toxicity and progressive accumulation1. A variety of syndromes, renal function hypertension, hepatic injury, lung damage and teratogenic effects may result from cadmium toxicity2 . Adsorption of Pb+2 and Cd+2 pollutants ions on the exterior surface of B12N12 nanocage3 is scrutinized using Density functional theory (DFT) calculations to investigating its potential as chemical adsorbent. DFT calculations at the B3LYP3 /6-31G*level were performed in terms of energetic, geometric, and electronic properties. The most favorite position for adsorption of the studied cations are a top of N atoms of B12N12. The strongest interactions are obtained when Pb+2 and Cd+2 are located a top of N atom with the adsorption energies of -1.07 eV and -1.25 eV, respectively. In water media, adsorption energy of ions is reduced due hydration of ions and nanocage. IR spectra confirm sensing ability of B12N12 for adsorption of Pb+2 and Cd+2 pollutants ions. It is expected that B12N12 acts as new potential adsorbent for Pb+2 and Cd+2 pollutants ions from environmental systems.

Keywords:

Adsorption , Pb+2 and Cd+2 Pollutants , B12N12 nanocage , DFT calculations