期刊
SCIENCE OF THE TOTAL ENVIRONMENT
卷 745, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.scitotenv.2020.141019
关键词
Quantum chemical calculations; Binding energy; Active sites; Molecular properties; Adsorption characteristics
资金
- National Natural Scientific Foundation of China [41907322, U1602231, 41725016, 41673098]
- Yunnan Provincial Scientific Innovation Team of Soil Environment and Ecological Safety, Kunming University of Science and Technology [2019HC008]
The discharge and consequent occurrence of antibiotics in the environment has led to increasing concerns because their presence can promote the development of resistance genes, which in turn pose a significant health risk. A key process to control the transport and risk of antibiotics is adsorption. Thus, we investigated the adsorption mechanisms of six typical antibiotics onto a MnFe2O4@cellulose activated carbon (CAC) hybrid combining batch adsorption experiments and quantum chemical calculations. In the single-adsorbate adsorption systems, the solid-phase concentrations of the adsorbates varied from 152.8 to 395.7 mg/g, which were dependent on the adsorption affinity and molecular structures or sizes of the antibiotics. Chemisorption was the main adsorption mechanism, and it was driven by p-d electronic conjugation and cation-n interactions. In the competitive adsorption systems, the solid-phase concentrations of both primary (sulfamethazi ne, SMT) and secondary (the other five antibiotics) adsorbates decreased significantly. The decrease ratio of SMT varied from 15.42% to 67.28% while that of the secondary adsorbates varied from 14.13% to 52.74%. The competition strength was depended on the adsorption energy and the overlapping of adsorption sites. We believe that these findings will provide a better understanding of the adsorption characteristics of typical antibiotics and facilitate the strategy developing for the removal of antibiotics from the aqueous phase. (C) 2020 Elsevier B.V. All rights reserved.
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