A <scp>DFT</scp> study of O₂ and Cl₂ adsorption onto Al₁₂N₁₂ fullerene‐like nanocluster

Abstract

Abstract In this study, the adsorption and dissociation of chlorine and oxygen molecules on the surface of Al 12 N 12 nanocluster have been investigated by density functional theory ( DFT ). Traditional B3 LYP and dispersion‐corrected (ωB97 XD ) functionals have been used to optimize the studied structures. One relaxed structure for adsorbed Cl 2 and two for adsorbed O 2 (denoted as P1 and P2 configurations) have been found. Both functionals showed strong chemisorption of O 2 compared to Cl 2 on nanocluster. The dispersion‐corrected (ωB97 XD ) binding energies of Cl 2 and O 2 (P1 and P2) on Al 12 N 12 are calculated to be −32.4 (−29.1 BSSE corrected), −60.6 (−47.0 BSSE corrected), and −217.8 (−191.4 BSSE corrected) kJ /mol, respectively. We can conclude that in the suitable configuration, the adsorption of O 2 associates with significant charge transfer as well as dissociation. The Gibbs free energies of all adsorptions were calculated and their values confirm exothermic spontaneous adsorption of both molecules on nanocluster.