Abstract
Recently, investigations on the binding mechanism between organic molecules and material surfaces have been interests for scientists to have insights into surface phenomena, sensing performance and photocatalytic reactions. In the present work, we use density functional theory (DFT) computations including van der Waals (vdW) forces to investigate the interaction of sulfisoxazole (SFX) and the rutile-TiO2 (110) surface (r-TiO2). Results indicate that the adsorption process of SFX on r-TiO2 is regarded as chemisorption with an associated energy ca. -51.5 kcal.mol-1. The stable configurations are considerably contributed by Ti5f‧‧‧O electrostatic interactions. Besides, the hydrogen bonds of the N/C-H‧‧‧Ob type play an additional role in the stabilization of complexes. The existence and stability of surface interactions in the configurations are clarified by PA, DPE, MEP, and AIM analyses. Consequently, the binding of SFX on r-TiO2 is favorable at S=O group and Ti5f sites.
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