Chemisorption of enroflxacin on rutile-TiO₂ (110) surface: A theoretical investigation

Abstract

We investigated the adsorption of enrofloxacin (ENR) antibiotic on rutile-TiO₂ (r-TiO₂¬) (110) surface using DFT calculations. Stable configurations of the adsorption of ENR on r-TiO₂ (110) were observed. The origin and role of interactions in stabilizing the configurations are thoroughly analyzed using NBO and AIM analyses. Obtained results indicate that the adsorption process is characterized as a strong chemisorption with an associated energy of ca. -35 kcal.mol-1 for the most stable configuration. Quantum chemical analysis shows that the stability of configurations is mainly determined by>C=O∙∙∙Ti₅f electrostatic interaction along with supplement of H∙∙∙Ob hydrogen bond. It can be suggested that the rutile-TiO₂ can be considered as a potential candidate for adsorption and removal of ENR from wastewater.