Adsorption mechanism of flumequine onto kaolinite: Evidence from density functional theory calculations and the effects of Cu(II)

Yan-dan Li; Bing-bing Li; Dan Zhang; Hong-han Chen; Hai-jiao Xie; Er-ping Bi

doi:10.26599/JGSE.2026.9280090

Volume 14 Issue 4

Dec. 2026

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Article Navigation > Journal of Groundwater Science and Engineering > 2026 > 14(4): 478-492

Li YD, Li BB, Zhang D, Chen HH, Xie HJ, Bi EP. 2026: Adsorption mechanism of flumequine onto kaolinite: Evidence from density functional theory calculations and the effects of Cu(II). Journal of Groundwater Science and Engineering, 14(4): 478-492. doi: 10.26599/JGSE.2026.9280090

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Adsorption mechanism of flumequine onto kaolinite: Evidence from density functional theory calculations and the effects of Cu(II)

doi: 10.26599/JGSE.2026.9280090

Yan-dan Li^{1, 2, T},
Bing-bing Li^{1, T},
Dan Zhang²,
Hong-han Chen¹,
Hai-jiao Xie³,
Er-ping Bi^{1
,
,}

1.
School of Water Resources and Environment, Key Laboratory of Groundwater Conservation of MWR, and State Key Laboratory of Geomicrobiology and Environmental Changes, China University of Geosciences (Beijing), Beijing 100083, China
2.
Beijing Key Laboratory for Risk Modeling and Remediation of Contaminated Sites, Beijing Municipal Research Institute of Eco-Environmental Protection, Beijing 100037, China
3.
Hangzhou Yanqu Information Technology Co., Ltd, Hangzhou 310003, China

More Information

Corresponding author: bi@cugb.edu.cn
These authors contributed equally to this work.
Received Date: 2025-08-31
Accepted Date: 2026-03-16

Available Online: 2026-10-10

Publish Date: 2026-12-15

Abstract

Abstract

Flumequine (FLU) is widely applied in animal husbandry and can enter sediment and groundwater systems. However, the adsorption mechanisms of FLU onto clay minerals remain unclear. Density Functional Theory (DFT) calculations were employed to elucidate the adsorption mechanism of FLU onto kaolinite, and batch adsorption experiments were conducted to investigate the adsorption behavior of FLU. Results of DFT calculations demonstrated that the carboxyl group of FLU interacted with the hydroxyl groups on the kaolinite (001) surface via hydrogen bonding and electrostatic interactions, which were the main adsorption mechanisms. The adsorption of FLU onto kaolinite exhibited pH dependence, due to pH-induced variations in both the speciation of FLU and the surface charge of kaolinite. Ionic strength negatively affected FLU adsorption because NaCl could decrease the activity of FLU, and Cl⁻ could also compete for the adsorption sites with FLU⁻. With the addition of Cu(II), the species Cu(FLU⁻)⁺ was formed, and it had stronger adsorption affinity for kaolinite than FLU. However, Cu²⁺ could compete for adsorption sites with Cu(FLU⁻)⁺. Therefore, the molar concentration difference between Cu(FLU⁻)⁺ and Cu²⁺ played a crucial role in FLU adsorption. When the ratio of this difference in the binary systems to the adsorbed FLU in the single system exceeded 1.0, Cu(II) addition significantly enhanced FLU adsorption onto kaolinite; otherwise, it inhibited adsorption. Our findings indicate that hydrogeochemical conditions and coexisting heavy metal ions should be considered when studying the environmental fate of quinolone antibiotics.
- Flumequine,
- Kaolinite,
- Adsorption mechanism,
- Density functional theory,
- pH and ionic strength,
- Coexisting Cu(II)

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References(36)

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