DFT study of the adsorption of H2S, H2Se and SO2 gas molecules on the surface of Fullerene

The adsorption behavior of the H2S, H2Se and SO2 gas molecules on the surface of Fullerene is studied by the density functional theory. The chemical potential for Fullerene (C60) and all gas molecules have been systematically explored. The AIM theory has been also used to examine the properties of the bond critical points: their electron densities and Laplacians. The adsorption energy values of gas molecule are short, so, the sensor will possess short recovery times. Among of studied gas molecules the SO2 molecule with adsorption energy of about -4.504 kJ/mol has the most strong adsorption on the surface of Fullerene.

Keywords:

Fullerene , gas adsorption , density functional theory , AIM , HOMO and LUMO