Theoretical investigation on structure and stability of sulfamethoxazole adsorbed on the rutile TiO2 (001) surface
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-TiO 2 (001) surface (r-TiO 2 ). Results show that the process of SMX adsorbed on r-TiO 2 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.