Since antibiotic overuse created various environmental issues, antibiotic management and separation are critical in ecological research. In this regard, the main objective of this work was to design a simple and reliable solvothermal-synthesis-based sorbent for removing antibiotics such as doxycycline (DOX). The used sorbent was Zn/Ce-layered double hydroxide (Zn/Ce-LDH), and its layered structure was confirmed by the X-ray diffraction (XRD), field emission scanning electron microscopy (SEM), transmission electron microscopy (TEM) analysis. In addition, the Brunauer-Emmett-Teller (BET) test showed the specific surface area of the Zn/Ce-LDH achieved 45.17 m g. The sorbent was shown to have a high capability to remove DOX (the maximum experimental adsorption capacity of 1297 mg g) at the low equilibrium contact time of 15 min. Also, the obtained negative value of Gibbs free energy (ΔG°), the enthalpy (ΔH°), and the entropy (ΔS°) at the investigated temperatures reveal the fact that the involved adsorption process had spontaneous and exothermic features. Besides, the pseudo-second-order kinetic model favourably described DOX adsorption on the Zn/Ce LDH surface. Furthermore, a combination of classical molecular dynamics and Monte Carlo simulations were utilized to investigate the adsorption properties of DOX on the (001) and (010) Zn/Ce-LDH surfaces. The theoretical findings supported the possibility of DOX coordination with Zn/Ce atoms.

中文翻译：

---

Zn/Ce层状双氢氧化物用于吸附去除水中强力霉素

由于抗生素的过度使用会造成各种环境问题，因此抗生素的管理和分离在生态研究中至关重要。在这方面，这项工作的主要目标是设计一种简单可靠的基于溶剂热合成的吸附剂，用于去除强力霉素（DOX）等抗生素。所用吸附剂为Zn/Ce层状双氢氧化物(Zn/Ce-LDH),并通过X射线衍射(XRD)、场发射扫描电子显微镜(SEM)、透射电子显微镜(TEM)证实了其层状结构。分析。此外，Brunauer-Emmett-Teller (BET)测试表明Zn/Ce-LDH的比表面积达到45.17 m g。该吸附剂在 15 分钟的低平衡接触时间下具有较高的去除 DOX 的能力（最大实验吸附容量为 1297 mg·g）。此外，在研究温度下获得的吉布斯自由能（ΔG°）、焓（ΔH°）和熵（ΔS°）的负值揭示了所涉及的吸附过程具有自发和放热特征的事实。此外，伪二级动力学模型很好地描述了DOX在Zn/Ce LDH表面上的吸附。此外，结合经典分子动力学和蒙特卡罗模拟来研究 DOX 在 (001) 和 (010) Zn/Ce-LDH 表面上的吸附特性。理论结果支持 DOX 与 Zn/Ce 原子配位的可能性。