Chemisorption of BH3 and BF3 on aluminum nitride nanocluster: quantum-chemical investigations

In this study, two functionals (B3LYP and xB97XD) were used for density functional theory (DFT) calculation of two major boron compounds (BH3 and BF3) adsorption on fullerene-like Al12N12 nanocluster. High values of adsorption energy, -268.6 (-244.7) for BF3 and -224.5 (-196.4) kJ/mol for BH3 were found using xB97XD (B3LYP) functional, indicating strong chemisorption which is the result of Lewis acid–base interaction of adsorbent and adsorbates. The high negative values of DG (Gibbs free energy) and DH (enthalpy) confirm spontaneous exothermic adsorption process. Further studies were done by taking into account the charge analysis, FMO (frontier molecular orbitals), MEP (molecular electrostatic potential), density of states (DOS), and reactivity of resulted systems.