A DFT study of O-2 and Cl-2 adsorption onto Al12N12 fullerene-like nanocluster

作者：Rad Ali Shokuhi^*; Novir Samaneh Bagheri; Mohseni Soheil; Cherati Nadia Ramezani; Mirabi Ali

来源：Heteroatom Chemistry, 2017, 28(5): e21396.

DOI：10.1002/hc.21396

• Al12N12
• Density functional theory
• Gibbs free energy
• Nanocluster
• O-2 sensor

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 (B97XD) 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 (B97XD) binding energies of Cl-2 and O-2 (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 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.

• 出版日期2017-9