Chemisorption of enrofloxacin on rutile-TiO2 (110) surface: a theoretical investigation

Nguyen Ngoc Tri; Ho Quoc Dai; Nguyen Tien Trung

doi:10.15625/2525-2518/57/4/13298

Author affiliations

Authors

Nguyen Ngoc Tri Department of Chemistry, and Laboratory of Computational Chemistry and Modelling, Quy Nhon University, 170 An Duong Vuong Str., Quy Nhon City, Binh Dinh Prov., Viet Nam
Ho Quoc Dai Department of Chemistry, and Laboratory of Computational Chemistry and Modelling, Quy Nhon University, 170 An Duong Vuong Str., Quy Nhon City, Binh Dinh Prov., Viet Nam
Nguyen Tien Trung Department of Chemistry, and Laboratory of Computational Chemistry and Modelling, Quy Nhon University, 170 An Duong Vuong Str., Quy Nhon City, Binh Dinh Prov., Viet Nam

DOI:

https://doi.org/10.15625/2525-2518/57/4/13298

Keywords:

Adsorption, rutile TiO¬2 (110), enrofloxacin, DFT calculations

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 stablizing 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. -35.1 kcal.mol^-1for the most stable configuration. Quantum chemical analysis shows that the stability of configurations is mainly determined by >C=O∙∙∙Ti_5felectrostatic interaction along with supplement of H∙∙∙O_b hydrogen bond.

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