Al12N12 nanocage as potential adsorbent for removal of acetone from environmental systems

The electronic and geometrical structures of acetone adsorption on Al12N12 nanocage have been investigated using DFT calculations, by means of B3LYP functional with 6-31G* and 6-31 + G*basis sets. The results showed that the acetone binds to the Al atom of Al12N12 with adsorption enthalpies of -119.12 kJ/mol (6-31G* basis set) and about -116.94 kJ/mol (6-31 + G* basis set) for the first acetone and -116.57 kJ/mol (6-31G* basis set) and about -113.89 kJ/mol (6-31 + G* basis set) for the second one (per each molecule). On the basis of calculated density of states, adsorption of acetone molecule on the Al12N12 surface induces some changes in electronic properties of the nanocage. For the systems, the field emission properties are improved upon the acetone adsorption and the thermodynamic values indicated that this process is exothermic. On the basis of the results, Al12N12 nanocage can be a promising candidate for adsorption of acetone from environmental systems.