Computational studies on the Li-B12N12 as potential adsorbent for aniline from environment

Aniline (C6H5NH2) is an important organic compound due to its wide applications in the manufacturing of dyestuffs, rubbers, pesticides, plastics and paints 1. Aniline is released throughout the environment by industrial wastewater and/or through degradation of some of the above mentioned compounds 2. Adsorption of aniline molecule on the surface of Li-doped B12N12 nanocage is scrutinized using at Density functional theory (DFT) calculations to investigating its potential as chemical adsorbent. DFT calculations at the B3LYP 3 /6-31G*level were performed in terms of energetic, geometric, and electronic properties. People had shown that piristin nanocages are weak absorbents. In order to improve the properties of the nanocage adsorbent, Li doping process was investigated. The obtained results show that doping process changes electrical properties of B12N12 dramatically. It was found that aniline is more likely adsorbed via its nitrogen atom on the Li-B12N12 surface. The adsorption energy of aniline on the nanocage in the most stable state is -45.06 kcal/mol and about 0.28|e| is transferred from the aniline molecule to the nanocage. IR spectra confirm sensing ability of Li-doped B12N12 for adsorption of the aniline molecule. It is expected that Li-doped B12N12 acts as new potential adsorbent for toxic aniline molecules from environmental systems.

کلیدواژه ها:

Boron nitride nanocage ، Aniline ، Adsorbent ، Electronic structures