The study of SCN− adsorption on B12N12 and B16N16 nano-cages

DFT calculations were prepared to study the adsorption behavior and electronic properties of the pure and doping metals BN nano-cages on SCN− molecule at the B3LYP, PBE, and PW91 methods. The results express that SCN− adsorption upon the B atom of B12N12 is stronger than that of isolated B16N16 nano-cage by considering various basis sets. Our calculations reveal that the aluminum doping can significantly improve both the adsorption energy and electronic properties of B11N12 nano-cage to SCN−. Hence, we concluded that the Al-doped B11N12 nano-cage can be served as a reliable material for SCN− adsorption.