Theoretical study on adsorption of organic molecules containing benzene ring onto rutile-TiO2 (110) surface using density functional theory method
Abstract
In this study, the adsorption of benzaldehyde, benzoic acid, anilinee, phenol and benzenesulfonic acid molecules on the surface of rutile-TiO 2 (110) is investigated in detail by using the density function theory calculations. Interactions between the molecules and rutile surface are fully considered via quantum chemical analyses. These processes are evaluated as chemical adsorption with adsorption energies in the range of -12.9 to -31.1 kcal.mol -1 . The stability of investigated configurations is contributed by the Ti ··· O/N electrostatic interactions and the O/N/C-H ··· O hydrogen bonds. Calculated results indicate that the adsorption capacity of these molecules on rutile-TiO 2 (110) surface decreases in the order of -SO 3 H > -COOH > -NH 2 > -CHO > -OH derivatives.