Zn/Fe LDH as a clay-like adsorbent for the removal of oxytetracycline from water: combining experimental results and molecular simulations to understand the removal mechanism

Pharmaceuticals are detected at trace levels in water. Their adverse effects on human health and aquatic ecosystems required novel pharmaceutical remediation methods for treating wastewater effluents. Layer double hydroxide (LDH) is abundantly available by simple preparation methods and with low costs. The extensive use of antibiotics nowadays leads to increasing the appearance of antibiotic resistance between bacteria and decreasing the effectiveness of antibiotics. In this work, the removal of one of these antibiotics named “oxytetracycline hydrochloride (OTC)” by Zn/Fe LDH was investigated. The Zn/Fe LDH before and after adsorption was characterized by X-ray diffraction, FT-IR analysis, zeta potential, particle size, BET surface area, HRTEM, FESEM, and XPS. The effects of different factors on the OTC adsorption performance were investigated. The removal percentage of OTC was 77.23% by Zn/Fe LDH. The isothermal and kinetic study of OTC adsorption was carried out at pH 6 at 25 °C using different models. The adsorption mechanism was investigated by Monte Carlo and molecular dynamic simulations.