Insights into adsorptive interactions between antibiotic molecules and rutile-TiO2 (110) surface

• Published in: Surface science Vol. 703; p. 121723
• Main Authors: Tri, Nguyen Ngoc, Ho, Dai Q., Carvalho, A.J.P., Nguyen, Minh Tho, Trung, Nguyen Tien
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2021
• Subjects: Adsorption; Amoxicillin; Ampicillin; DFT calculations; Rutile TiO2 surface; Tetracycline; Rutile TiO2 surface; Adsorption; Ampicillin; DFT calculations; Amoxicillin; Tetracycline
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2020.121723

•Insights into adsorption of antibiotics including ampicillin, amoxicillin and tetracycline on rutile-TiO2 (110) surface are thoroughly investigated by using DFT computations.•The processes occurred on rutile-TiO2 surface are evaluated as chemical adsorptions, and adsorptive capacity of antibiotics approximates to each other.•The most stable complexes are favorably formed in a horizontal arrangement with predominant interactions of >C=O or -COOH groups of the molecules and Ti5f sites of the surface.•The Ti···O/N and O/N-H···O surface interactions have an important role in stabilizing complexes following adsorption process. Intermolecular interactions between antibiotic molecules, ampicillin (AP), amoxicillin (AX) and tetracycline (TC), and rutile-TiO2 (110) surface (r-TiO2) were thoroughly investigated using density functional theory calculations in solid state. The popular rutile-TiO2 is considered as a material for treatment of antibiotic molecules present in waste water. Calculated results revealed that in these adsorbate-adsorbent systems, significant contributions of Ti··O electrostatic interactions and important addition of O/N-H···O hydrogen bonds occur in stabilization of configurations of the most favored structures. Existence and role of adsorptive interactions are clarified by the atom-in-molecule theory, density of states and electron density transfer analyses. Adsorption of antibiotic molecules onto the r-TiO2 surface is characterized as chemisorption processes. Furthermore, the most stable configurations tend to be formed preferably in horizontal arrangement of molecules onto the material surface. The adhesive capacity of these AP, AX and TC antibiotic molecules on r-TiO2 surface is large and quantitatively evaluated. [Display omitted]