Theoretical study on adsorption of sulfamethoxazole on rutile-TiO2 (110) surface using quantum chemical method
Keywords:
DFT, sulfamethoxazole, rutile-TiO2 (110), material surface.
Abstract
The adsorption of sulfamethoxazole (SMX) molecule on rutile-TiO2 (110) surface (r-TiO2) 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‧‧‧Ti5f electrostatic interactions. The stable configurations are observed in detail following the arrangement of SMX on r-TiO2. 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-TiO2 are mainly focused on >S=O groups and Ti5f sites. The hydrogen bonds of the N/C-H‧‧‧Ob type play an additional role in the stabilization of complexes.
điểm /
đánh giá
Published
2021-10-29
Section
Bài viết