Received: 30 March 2021 Accepted: 16 May 2021 Published: 03 June 2021
Aniline (C6H5NH2) is an important organic compound due to its wide applications in the manufacturing of dyestuffs, rubbers, pesticides, plastics and paints. Aniline is released throughout the environment by industrial wastewater and/or through degradation of some of the above mentioned compounds. Adsorption of aniline molecule on the surface of Li-encapsulated B12N12 nanocage is scrutinized using at Density functional theory (DFT) calculations to investigating its potential as chemical adsorbent. DFT calculations at the B3LYP /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 encapsulating process was investigated. The obtained results show that encapsulating 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 0.38|e| is transferred from the aniline molecule to the nanocage. It is expected that Li-encapsulated B12N12 acts as new potential nanosensor for toxic aniline molecules from environmental systems.