Theoretical study of benzene interaction on kaolinite

摘要

Clay minerals represent a growing research area in the development of new materials. Clay and clay-based materials have been widely investigated in efforts to design adsorbents. Furthermore, adsorption has been applied in order to remove organics and as an important strategy to remediate soils and groundwater contaminated with petroleum hydrocarbons. Among clays, kaolinite, Al_2Si_2O_5(OH)_4, is a layered aluminosilicate of 1:1 clay minerals family. Therefore, we have performed semi-empirical AM1 and ab initio RHF/3-21G* calculations in order to investigate the benzene interaction on kaolinite surface. The cluster model method was employed. Benzene structure was fully optimized. Molecular orbitals and electrostatic potential was also analyzed. The ab initio and semi-empirical results shows the benzene molecule largely tilted in relation to the hydroxyl layer. The n orbital of benzene has changed slightly indicating the interaction through the hydroxyl and benzene pi orbital.