Adsorption behavior and quantum chemical analysis of surface functionalized polystyrene nano-plastics on gatifloxacin.

In this paper, the adsorption of gatifloxacin (GAT) by three types of polystyrene nano-plastics (PSNPs), including 400 nm polystyrene (PS), amino-modified PS (PS-NH2), and carboxyl-modified PS (PS-COOH) was studied and the adsorption mechanism were assessed. Experimental findings revealed that the equilibrium adsorption capacity of PSNPs to GAT followed the order PS-NH2 > PS-COOH > PS. The adsorption was regulated by both physical and chemical mechanisms, with intra-particle and external diffusion jointly controlling the adsorption rate. The adsorption process was heterogeneous, spontaneous, and entropy-driven. Sodium chloride (NaCl), alginic acid, copper ions (Cu2+), and zinc ions (Zn2+) inhibited adsorption, with Cu2+ and Zn2+ having the strongest effect on PS-NH2. Theoretical computations indicated that π-π and electrostatic interactions dominated PS adsorption of GAT, while PS-COOH and PS-NH2 adsorbed GAT through electrostatic interactions, hydrogen bonds, and van der Waals (vdW) forces. The surface electrostatic potential of PS-COOH and PS-NH2 was considerably higher than that of PS, with the maximum vdW penetration distance of GAT-PS-NH2 being 1.20 Å. This study's findings provide a theoretical foundation for the migration and synergistic removal of antibiotics, micro-plastics (MPs), and nano-plastics (NPs). © 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Citation

Jie Yang, Wei Ji, Yanan Li, Yaning Wu, Meijing Yao, Weiqin Wu, Kangjian Jing, Guokai Zhang. Adsorption behavior and quantum chemical analysis of surface functionalized polystyrene nano-plastics on gatifloxacin. Environmental science and pollution research international. 2024 Nov;31(54):63287-63300

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PMID: 39480581

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