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<p>This study investigates the efficient removal of Malachite Green (MG) dye from aqueous solutions using a chemically treated peanut shell (<i>Arachis hypogaea</i>) agro-residue biosorbent (TPS). The biosorbent was prepared via sulfuric acid treatment and comprehensively characterized using N<sub>2</sub> adsorption–desorption, Thermogravimetry analysis (TGA), ultimate analysis, Scanning Electron Microscopy (SEM), Fourier-Transform Infrared Spectroscopy (FTIR), Boehm titration, and pH of point of zero charge (pH<sub>PZC</sub>). The specific surface area of TPS was S<sub>BET</sub> = 14 m<sup>2</sup>/g, and pH<sub>PZC</sub> was 3.2. The adsorption optimization was conducted using the Box-Behnken Design (BBD) approach and modeled using artificial intelligence via Artificial Neural Network (ANN) algorithms, including Levenberg–Marquardt (LM), Bayesian Regularization (BR), and Scaled Conjugate Gradient (SCG) models, where the BR model achieved the highest predictive accuracy (R<sup>2</sup> = 0.9876; RMSE = 0.58). Kinetic analysis revealed that the adsorption followed a pseudo-second-order model, while the equilibrium data were best described by the Freundlich isotherm, indicating multilayer adsorption on a heterogeneous surface. The Langmuir model estimated a maximum adsorption capacity (Qm) of 232 mg/g for TPS. Thermodynamic evaluation confirmed that the process was spontaneous and endothermic (ΔH° = 46.26 kJ/mol). The biosorbent retained strong adsorption performance after three regeneration cycles. Complementary Density Functional Theory (DFT) calculations provided molecular-level insights, revealing that MG adsorption onto TPS occurs predominantly through electrostatic attraction, hydrogen bonding, and π-π interactions between MG aromatic rings and lignin and hemicellulose fragments. Overall, the findings highlight peanut shells as a sustainable and low-cost precursor for producing efficient biosorbents for dye removal, contributing to food waste valorization and advancing circular bioeconomy strategies for sustainable wastewater treatment.</p> Graphical abstract <p></p>

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Integrated machine learning and design of experiments approach for optimizing malachite green adsorption onto treated peanut shell (Arachis hypogaea) with DFT insights into the adsorption mechanism

  • 期刊论文

  • 发表日期：

    2026年6月15日

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  • Mounir Daoud,
  • Mohammed Aouf,
  • Hadj Daoud Bouras,
  • Meriam Imane Babaghayou,
  • Pierre Girods,
  • Yann Rogaume,
  • Romain Chevigny,
  • Sébastien Fontana

摘要

This study investigates the efficient removal of Malachite Green (MG) dye from aqueous solutions using a chemically treated peanut shell (Arachis hypogaea) agro-residue biosorbent (TPS). The biosorbent was prepared via sulfuric acid treatment and comprehensively characterized using N2 adsorption–desorption, Thermogravimetry analysis (TGA), ultimate analysis, Scanning Electron Microscopy (SEM), Fourier-Transform Infrared Spectroscopy (FTIR), Boehm titration, and pH of point of zero charge (pHPZC). The specific surface area of TPS was SBET = 14 m2/g, and pHPZC was 3.2. The adsorption optimization was conducted using the Box-Behnken Design (BBD) approach and modeled using artificial intelligence via Artificial Neural Network (ANN) algorithms, including Levenberg–Marquardt (LM), Bayesian Regularization (BR), and Scaled Conjugate Gradient (SCG) models, where the BR model achieved the highest predictive accuracy (R2 = 0.9876; RMSE = 0.58). Kinetic analysis revealed that the adsorption followed a pseudo-second-order model, while the equilibrium data were best described by the Freundlich isotherm, indicating multilayer adsorption on a heterogeneous surface. The Langmuir model estimated a maximum adsorption capacity (Qm) of 232 mg/g for TPS. Thermodynamic evaluation confirmed that the process was spontaneous and endothermic (ΔH° = 46.26 kJ/mol). The biosorbent retained strong adsorption performance after three regeneration cycles. Complementary Density Functional Theory (DFT) calculations provided molecular-level insights, revealing that MG adsorption onto TPS occurs predominantly through electrostatic attraction, hydrogen bonding, and π-π interactions between MG aromatic rings and lignin and hemicellulose fragments. Overall, the findings highlight peanut shells as a sustainable and low-cost precursor for producing efficient biosorbents for dye removal, contributing to food waste valorization and advancing circular bioeconomy strategies for sustainable wastewater treatment.

Graphical abstract