▎ 摘　　要

Complex interactions between antibiotics and graphene-based materials determine both the adsorption performance of graphene-based materials and the transport behaviors of antibiotics in water. In this work, such interactions were investigated through adsorption experiments, instrumental analyses and theoretical DFT calculations. Three typical antibiotics (norfloxacin (NOR), sulfadiazine (SDZ) and tetracycline (TC)) and different graphene-based materials (divided into two groups: graphene oxides-based ones (GOs) and reduced GOs (RGOs)) were employed. Optimal adsorption pHs for NOR, SDZ, and TC are 6.2, 4.0, and 4.0, respectively. At corresponding optimal pHs, NOR favored RGOs (adsorption capability: similar to 50 mg/g) while SDZ preferred GOs (similar to 17 mg/g); All adsorbents exhibited similar uptake of TC (similar to 70 mg/g). Similar amounts of edge carboxyls of both GOs and RGOs wielded electrostatic attraction with NOR and TC, but not with SDZ. According to DFT-calculated most-stable-conformations of antibiotics-adsorbents complexes, the intrinsic distinction between GOs and RGOs was the different amounts of sp(2) and sp(3) hybridization regions: pi-pi electron donor-acceptor effect of antibiotic-sp(2)/sp(3) and H-bonds of antibiotic-sp3 coexisted. Binding energy (BE) of the former was larger for NOR; the latter interaction was stronger for SDZ; two species of TC at the optimal pH, i.e., TC+ and TC0, possessed larger BE with sp3 and sp2 regions, respectively.