A theoretical study on adsorption of organic molecules containing benzene ring onto kaolinite surface
Abstract
In the present work, we performed calculations on adsorption of benzene’s derivatives including benzaldehyde, benzoic acid, aniline, phenol, benzenesulfonic acid molecules on a kaolinite surface using density function theory method. The stable configurations of the molecules on H-slab of kaolinite were observed. Adsorption energies of complexes ranges from -2.99 to -24.79 kcal.mol -1 . Stability of configuarations is significantly contributed by O/N-H‧‧‧O hydrogen bonds. The results show that the adsorption ability of these molecules on H-slab of kaolinite decreases in the order of -SO 3 H > -COOH > -OH > -CHO > -NH 2 functional groups. The DPE, PA, AIM and NBO results provide an insight into existence and role of O/N/C-H ‧‧‧ O hydrogen bonds in stabilizing complexes.