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Adsorption of a wide variety of antibiotics on graphene-based nanomaterials: A modelling study

Kern, Matej; Škulj, Sanja; Rožman, Marko (2022) Adsorption of a wide variety of antibiotics on graphene-based nanomaterials: A modelling study. Chemosphere, 296 . ISSN 0045-6535

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The knowledge on the sorption behaviour of antibiotics on nanomaterials is limited, especially regarding the reaction mechanism on the surface of carbon nanomaterials, which may determine both the adsorptive capacity and regeneration efficiency of graphene adsorbers. In this work, we used molecular modelling to generate the most comprehensive (to date) adsorption dataset for pristine and functionalised graphene interacting with 8 β-lactams, 3 macrolide, 12 quinolone, 4 tetracycline, 15 sulphonamide, trimethoprim, 2 lincosamide, 2 phenicole and 4 nitroimidazole antibiotics, and their transformation products in water and n-octanol. Results show that various non-covalent interactions that operate simultaneously, including van der Waals dispersion forces, π-interactions, hydrophobic interaction and hydrogen bonding, facilitate adsorption. The molecular properties of antibiotics and graphene/graphene oxide, as well as the composition of the background solution regulate the magnitude of these interactions. Our findings demonstrate that the most efficient method for the removal of antibiotics from aquatic environments is the use of graphene at environmental pH. The subsequent regeneration of the sorbent is best achieved through washing with slightly basic (pH 8–10) non-polar solvents. The obtained theoretical insights expand and complement experimental observations and provide important information that can contribute to further exploration into the adsorbent properties of graphene-based materials, and towards the development of predictive adsorption models.

Item Type: Article
Uncontrolled Keywords: pharmaceuticals ; density functional theory ; nanomaterials ; adsorption ; water and wastewater treatment
Subjects: NATURAL SCIENCES > Chemistry
NATURAL SCIENCES > Interdisciplinary Natural Sciences > Environmental Science
Divisions: Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Višestruki stresori u vodenom okolišu: razumijevanje svojstava stresora i receptora-UNDERSTANDORMarko RožmanIP-2018-01-2298HRZZ
Depositing User: Marko Rožman
Date Deposited: 05 Apr 2022 09:45
DOI: 10.1016/j.chemosphere.2022.134010

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