A Comparative Computational Investigation of Phosgene Adsorption on (XY)12 (X=Al, B and Y=N, P) Nanoclusters: DFT Investigations

In this work, the adsorption of phosgene (COCl2) gas on the outer surface of Al12N12, Al12P12, B12N12 and B12P12 pristine nanoclusters is studied with regard to different aspects, including energetic, geometric and electronic properties, using the M06-2X/B97D/B3LYP//6-311g(d,p) levels of theory. The adsorption energies of phosgene molecule on the exterior surface of pure Al12N12, Al12P12, B12N12 and B12P12 nanoclusters are -0.816, -0.272, -0.272 and -0.272eV, with optimum distances of 2.01, 3.77, 2.52, and 3.42 angstrom, respectively. Our results show that these combinatorial nanoclusters are able to adsorb the phosgene molecule via exothermic processes. It is demonstrated that by increasing the quantity of phosgene gas, the adsorption energy becomes less negative (except in the case of Al12P12). The Al12N12 nanocluster is more sensitive to phosgene gas than the other nanoclusters.