In this study, two functionals (B3LYP and xB97XD) were used for density functional theory (DFT) calculation of two major boron compounds (BH 3 and BF 3 ) adsorption on fullerene-like Al 12 N 12 nanocluster. High values of adsorption energy, -268.6 (-244.7) for BF 3 and -224.5 (-196.4) kJ/mol for BH 3 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.