Experimental and DFT investigation of ciprofloxacin adsorption onto ultra-high porous activated carbon from aqueous solutions

作者：Khan Badshah, Adnan Ali Khan, Qaisar Ali, Rashid Ahmad, Iftikhar Ahmad · 发表于：Journal of Dispersion Science and Technology · 年份：2024 · DOI：10.1080/01932691.2024.2399121 · 被引用次数：5 · 研究领域：Adsorption and biosorption for pollutant removal、Nanomaterials for catalytic reactions、Covalent Organic Framework Applications

Ciprofloxacin is used for curing infectious diseases and its residue pollutes the biosphere. We prepared coal-based activated carbon and characterized it by FTIR, SEM, BET, zeta potential, TGA and XRD. Its surface area is (3472 m2 g−1), pore volume (1.568 cm3 g−1) and pore size (1.808 nm) and disordered graphitic nature. The material removed ∼100% ciprofloxacin from aqueous solutions in 35 min. The adsorption data follows Langmuir, Freundlich, D-R and Temkin isotherms and a pseudo second-order kinetic model. The adsorption capacity of the material computed is 724.3 ± 23.5 mg g−1. Thermodynamic parameters (ΔS = 16.536 ± 0.397 J mol−1 K−1, ΔH = 560 ± 8.65 kJ mol−1 and ΔG = −27.916 ± 0.45 kJ mol−1 and) describes feasible, endothermic and spontaneous nature of adsorption. Regeneration studies demonstrated that the material is effective for up to six cycles. The material is very effective in real water samples. Computational results i.e. decrease in band gap (Eg = 1.735, 1.717 and 1.698 eV), EHOMO (−4.446, −4.677 and −4.431 eV), ELUMO (−2.710, −2.978 and −2.714 eV) and charge transfer phenomenon (Q = −0.2, −0.069 and −0.057) demonstrates hydrogen bonding and electrostatic interaction mechanisms. This study suggests that our prepared material can be used as a potential scavenger of emerging contaminants from water.