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<p>This study investigates the adsorption-based removal of methylene blue (MB) dissolved in water using halloysite nanotubes (HNTs) of Algerian origin, by combining experimental and theoretical approaches. The material was characterized using FTIR, XRD, XRF, TEM, TGA/DTA, and BET techniques. Response surface methodology (RSM), based on a Box-Behnken design (BBD), was employed to identify pH, adsorbent dosage, and initial MB concentration as key influencing factors. Optimal removal efficiency was achieved at pH 10, with an adsorbent dose of 10&#xa0;mg and an initial MB concentration of 80&#xa0;mg/L. Kinetic analysis showed that the process follows a pseudo-second order (PSO) model, indicating a chemisorption mechanism. Equilibrium data best fitted the Langmuir isotherm model, with a maximum adsorption capacity of 149.6&#xa0;mg/g. A statistical physics-based modelling approach, combined with DFT/MD simulations, helped to elucidate the interaction mechanism between MB and HNTs, revealing a predominantly longitudinal orientation of MB molecules along the nanotube surface. Additionally, the adsorption mechanism involves electrostatic, dipolar, and π-cation interactions. This work provides both fundamental insight into clay–dye interactions at the nanoscale and practical solutions for sustainable wastewater treatment.</p> Graphical abstract <p></p>

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Experimental and theoretical studies of the interaction of cationic dye in halloysite nanotubes

  • 期刊论文

  • 发表日期：

    2025年8月9日

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  • Aymene Salah Bendrihem,
  • Chafia Tiar,
  • Roufaida Merir,
  • Imene Kecir,
  • Messaoud Guellal,
  • Riadh Bourzami,
  • Mokhtar Boutahala

摘要

This study investigates the adsorption-based removal of methylene blue (MB) dissolved in water using halloysite nanotubes (HNTs) of Algerian origin, by combining experimental and theoretical approaches. The material was characterized using FTIR, XRD, XRF, TEM, TGA/DTA, and BET techniques. Response surface methodology (RSM), based on a Box-Behnken design (BBD), was employed to identify pH, adsorbent dosage, and initial MB concentration as key influencing factors. Optimal removal efficiency was achieved at pH 10, with an adsorbent dose of 10 mg and an initial MB concentration of 80 mg/L. Kinetic analysis showed that the process follows a pseudo-second order (PSO) model, indicating a chemisorption mechanism. Equilibrium data best fitted the Langmuir isotherm model, with a maximum adsorption capacity of 149.6 mg/g. A statistical physics-based modelling approach, combined with DFT/MD simulations, helped to elucidate the interaction mechanism between MB and HNTs, revealing a predominantly longitudinal orientation of MB molecules along the nanotube surface. Additionally, the adsorption mechanism involves electrostatic, dipolar, and π-cation interactions. This work provides both fundamental insight into clay–dye interactions at the nanoscale and practical solutions for sustainable wastewater treatment.

Graphical abstract