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<p>The continuous discharge of synthetic dyes into aquatic environments poses serious ecological and human health risks, highlighting the urgent need for efficient remediation strategies. In this study, a natural Moroccan aluminosilicate clay was purified and magnetically modified with Fe₃O₄ nanoparticles (5–20 wt%) to develop a recoverable adsorbent for the removal of Methyl Green (MG) from dye-contaminated aqueous solutions. The effects of key operational parameters, including pH, contact time, adsorbent dosage, initial dye concentration, and temperature, were investigated, with optimal removal achieved under alkaline conditions (pH ≈ 9). Structural and surface characterization (XRD, FTIR, XRF, SEM–EDX, and pH<sub>pzc</sub>) confirmed successful purification and magnetite incorporation. The PC–20 wt% Fe₃O₄ composite exhibited the highest adsorption capacity (qₑ ≈ 99.5&#xa0;mg·g⁻<sup>1</sup>), reaching equilibrium within 30&#xa0;min. Equilibrium data were best described by the Langmuir model, with a maximum capacity of 673.8&#xa0;mg·g⁻<sup>1</sup>. Kinetic analysis revealed that adsorption behavior depended on magnetite loading, with pseudo-first-order kinetics for purified clay and moderately doped composites, and pseudo-second-order kinetics for Fe₃O₄ and highly loaded composites. Thermodynamic parameters indicated an endothermic process (ΔH° = 10.59–20.65&#xa0;kJ·mol⁻<sup>1</sup>), while negative ΔG° values confirmed the thermodynamic favorability. Molecular simulations (DFT, Monte Carlo, and molecular dynamics) revealed dominant interactions between MG molecules and Fe₃O₄ surfaces, including electrostatic attraction, hydrogen bonding, and π–cation interactions. These findings provide further insight into the role of controlled magnetite loading in tuning adsorption performance and highlight the strong potential of the developed material as a cost-effective, magnetically recoverable, and sustainable solution for the treatment of dye-contaminated aqueous solutions.</p>

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Removal of Methyl Green from Aqueous Solutions Using Magnetite-Modified Moroccan Clay: Adsorption Behavior and Molecular Modeling Insights

  • 期刊论文

  • 发表日期：

    2026年5月16日

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  • Soumaya Matchi,
  • Adil El Yadini,
  • Brahim Abbou,
  • Samir Chtita,
  • Imad Hammoudan,
  • Hanae Ouaddari,
  • Abdelkebir Bellaouchou

摘要

The continuous discharge of synthetic dyes into aquatic environments poses serious ecological and human health risks, highlighting the urgent need for efficient remediation strategies. In this study, a natural Moroccan aluminosilicate clay was purified and magnetically modified with Fe₃O₄ nanoparticles (5–20 wt%) to develop a recoverable adsorbent for the removal of Methyl Green (MG) from dye-contaminated aqueous solutions. The effects of key operational parameters, including pH, contact time, adsorbent dosage, initial dye concentration, and temperature, were investigated, with optimal removal achieved under alkaline conditions (pH ≈ 9). Structural and surface characterization (XRD, FTIR, XRF, SEM–EDX, and pHpzc) confirmed successful purification and magnetite incorporation. The PC–20 wt% Fe₃O₄ composite exhibited the highest adsorption capacity (qₑ ≈ 99.5 mg·g⁻1), reaching equilibrium within 30 min. Equilibrium data were best described by the Langmuir model, with a maximum capacity of 673.8 mg·g⁻1. Kinetic analysis revealed that adsorption behavior depended on magnetite loading, with pseudo-first-order kinetics for purified clay and moderately doped composites, and pseudo-second-order kinetics for Fe₃O₄ and highly loaded composites. Thermodynamic parameters indicated an endothermic process (ΔH° = 10.59–20.65 kJ·mol⁻1), while negative ΔG° values confirmed the thermodynamic favorability. Molecular simulations (DFT, Monte Carlo, and molecular dynamics) revealed dominant interactions between MG molecules and Fe₃O₄ surfaces, including electrostatic attraction, hydrogen bonding, and π–cation interactions. These findings provide further insight into the role of controlled magnetite loading in tuning adsorption performance and highlight the strong potential of the developed material as a cost-effective, magnetically recoverable, and sustainable solution for the treatment of dye-contaminated aqueous solutions.