Computational Study of Adsorption of Chlorinated Phenols on Wurtzite Gallium Nitride Photocatalyst

Chlorinated phenols (CPs) are known as the dominant precursors for forming notorious persistent organic pollutants. A computational technique based on density functional theory (DFT) was used to study the effects of chlorophenolic compounds namely 2-chlorophenol (CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP) adsorption on the wurtzite GaN surface. Geometry optimizations are performed employing density functional theory (DFT) within the generalized gradient approximation (GGA) approach. A molecular dynamics (MD) simulation was employed to obtain a great understanding of the adsorption behavior of chlorophenolic compounds on the wurtzite GaN surface as photocatalyst. The results of the CP and DCP molecules revealed a perpendicular adsorption via chloride with the surface lattice galluim ion, while this behavior was changed to planar for TCP. Theoretical calculations, the adsorption energies of chlorophenolic molecules were found to be increased in the order TCP > DCP > CP.

کلیدواژه ها:

Adsorption energy ، Chlorophenolic ، Gallium nitride ، Photocatalyst