This work aims at the preparation of AC from chemical activation (H₃PO₄, KOH, and HCl) and physical activation (thermal treatment under N₂ atmosphere at 500 and 700 °C) of Astragalus Mongholicus (AM) (a low-cost bio-adsorbent and agro-industrial waste), used as carbon precursor. The obtained materials were further applied in the adsorption of diclofenac (DCF) from water/wastewater. The physicochemical properties of the as-prepared ACs and commercial activated carbons (CAC) were evaluated by SEM, XRD, FT-IR, and BET analyses, revealing the high surface area and mesoporous proportion of AC when compared to CAC . Adsorption results showed that the efficiency of AC-700 °C (774 m² g⁻¹) for DCF removal (92.29%) was greater than that of AC-500 °C (648 m² g⁻¹, 83.5%), AC-H₃PO₄ (596 m² g⁻¹, 80.8%), AC-KOH (450 m² g⁻¹, 59.3%), AC-HCl (156 m² g⁻¹, 29.8%) and CAC (455 m² g⁻¹, 67.8%). The optimization of effective parameters in adsorption was examined at a laboratory-scale using the selected AC-700 °C. The Langmuir isotherm and the pseudo-second-order model fitted well the experimental data. The regeneration efficiency was maintained at 96% (DI-water) and 97% (heating) after three cycles. Besides, genetic programming (GP) and molecular dynamics (MD) simulations were applied to predict the adsorption behavior of DCF from aqueous phase as well as in the ACs structure. It was found that the adsorption mechanisms involved were electrostatic interaction, cation–π interaction, and π–π electron interaction.

这项工作旨在通过化学活化（H ₃ PO ₄，KOH和HCl）和物理活化（低成本的Astragalus Mongholicus（AM））（在500和700°C的N ₂气氛下进行热处理）制备AC。生物吸附剂和农业工业废料），用作碳前体。将获得的材料进一步应用于从水/废水中吸附双氯芬酸（DCF）。通过SEM，XRD，FT-IR和BET分析评估了制备的AC和市售活性炭（CAC）的理化性质，与AC相比，AC的表面积和介孔比例高。吸附结果表明AC-700°C（774 m ² g ^-1）为DCF去除（92.29％）高于AC-500℃（648米更大的²克^-1，83.5％），AC-H ₃ PO ₄（596米²克^-1，80.8％），AC- KOH（450米²克^-1，59.3％），AC-盐酸（156米²克^-1，29.8％）和CAC（455米²克^-1，67.8％）。使用所选的AC-700°C，在实验室规模下研究了吸附有效参数的优化。Langmuir等温线和伪二阶模型很好地拟合了实验数据。三个循环后，再生效率保持在96％（去离子水）和97％（加热）。此外，遗传规划（GP）和分子动力学（MD）模拟被用来预测DCF在水相以及ACs结构中的吸附行为。发现所涉及的吸附机理为静电相互作用，阳离子-π相互作用和π-π电子相互作用。