Nghiên cứu lý thuyết cấu trúc và độ bền của sulfamethoxazole hấp phụ trên bề mặt rutile TiO2 (001)

Abstract

In recent years, the understanding of processes on material surfaces has drawn considerable interest from scientists. The adsorption stage is important for further insights into surface interactions and photocatalytic reactions. In this study, we use density functional theory computations to investigate the adsorption of sulfamethoxazole (SMX) molecules on the rutile-TiO₂ (001) surface (r-TiO₂). Results show that the process of SMX adsorbed on r-TiO₂ is quite strong with an adsorption energy of -51 kcal.mol^-1 obtained at vdW-DF2 functional. The adsorption configurations are stabilized mainly by electrostatic interactions between >S=O group and Ti_5f sites. Besides, the C/N-H‧‧‧O_b hydrogen bonds are evaluated as an important addition in stabilizing complexes. The AIM and charge density transfer analyses confirm the existence and role of surface interactions in the adsorption process.