Theoretical study on adsorption of sulfamethoxazole on rutile-TiO2 (110) surface using quantum chemical method
Abstract
The adsorption of sulfamethoxazole (SMX) molecule on rutile-TiO 2 (110) surface (r-TiO 2 ) is examined by using quantum chemical computations. This process is evaluated as chemisorption with associated energies ca. 20 kcal.mol -1 and determined mainly by O‧‧‧Ti 5f electrostatic interactions. The stable configurations are observed in detail following the arrangement of SMX on r-TiO 2 . The existence and role of surface interactions are clarified by AIM and NBO analyses upon complexation. It is noticeable that the stable interactions between SMX and r-TiO 2 are mainly focused on >S=O groups and Ti 5f sites. The hydrogen bonds of the N/C-H‧‧‧O b type play an additional role in the stabilization of complexes.