Study on interaction mechanism of sulfisoxazole on rutile-TiO2 (110) surface using quantum chemical method

Nguyen Ngoc Tri; Nguyen Tien Trung

doi:10.51316/jca.2023.059

Authors

Nguyen Ngoc Tri Faculty of Natural Sciences, Quy Nhon University, 170 An Duong Vuong, Quy Nhon, Binh Dinh, Vietnam
Nguyen Tien Trung Faculty of Natural Sciences, Quy Nhon University, 170 An Duong Vuong, Quy Nhon, Binh Dinh, Vietnam

DOI:

https://doi.org/10.51316/jca.2023.059

Keywords:

Rutile-TiO2, material surface, DFT calculation, sulfisoxazole

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 Ti_5f‧‧‧O electrostatic interactions. Besides, the hydrogen bonds of the N/C-H‧‧‧O_b 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-TiO₂is favorable at >S=O group and Ti_5f sites.

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