A DFT study of O2 and Cl2 adsorption onto Al12N12 fullerene-like nanocluster

Abstract

In this study, the adsorption and dissociation of chlorine and oxygen molecules on the surface of Al₁₂N₁₂ nanocluster have been investigated by density functional theory (DFT). Traditional B3LYP and dispersion-corrected (ωB97XD) functionals have been used to optimize the studied structures. One relaxed structure for adsorbed Cl₂ and two for adsorbed O₂ (denoted as P1 and P2 configurations) have been found. Both functionals showed strong chemisorption of O₂ compared to Cl₂ on nanocluster. The dispersion-corrected (ωB97XD) binding energies of Cl₂ and O₂ (P1 and P2) on Al₁₂N₁₂ 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 O₂ 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.

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