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<p>This study presents the development of a novel adsorbent based on hydroxyapatite (CaHAp) grafted with sodium benzoate (SB) at varying proportions (5%, 10%, 15%) via a double decomposition method. Structural and chemical characterizations (XRD, FTIR, SEM, TGA/DTA) confirmed the successful integration of SB, with noticeable improvements in crystallinity (+ 10%), porosity, and thermal stability compared to pristine CaHAp. Adsorption experiments using methylene blue (MB⁺) as a model pollutant showed that the CaHAp-(SB)15 composite achieved an adsorption efficiency of 90%. The adsorption process followed Langmuir isotherm (R² &gt; 0.96) and pseudo-second-order kinetics (R² &gt; 0.99), indicating monolayer chemisorption as the dominant mechanism. Increasing SB content correlated with a significant rise in adsorption capacity from 5.41 to 9.42&#xa0;mg·g⁻¹, demonstrating the role of –CO<sub>2</sub>⁻ groups in enhancing electrostatic interactions with cationic MB⁺. DFT simulations supported the experimental findings, showing favorable interactions between SB and CaHAp at both molecular and atomic levels, particularly through non-covalent forces such as van der Waals and electrostatic interactions. This combined theoretical–experimental approach highlights CaHAp-(SB)15 as a promising, low-cost, and eco-friendly adsorbent for dye-contaminated wastewater, offering high efficiency, reproducibility, and environmental compatibility.</p>

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Innovative sodium benzoate-modified hydroxyapatite for enhanced dye removal using a combined experimental and DFT approach

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年2月19日

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  • Ali Boukra,
  • Omar Boukra,
  • Souhayla Latifi,
  • Sanaâ Saoiabi,
  • Mohammed Merzouki,
  • Miloud El Karbane,
  • Khalil Azzaoui,
  • Shehdeh Jodeh,
  • Belkheir Hammouti,
  • Solhe F. Alshahateet,
  • Larbi Rhazi,
  • Hatem A. Abuelizz

摘要

This study presents the development of a novel adsorbent based on hydroxyapatite (CaHAp) grafted with sodium benzoate (SB) at varying proportions (5%, 10%, 15%) via a double decomposition method. Structural and chemical characterizations (XRD, FTIR, SEM, TGA/DTA) confirmed the successful integration of SB, with noticeable improvements in crystallinity (+ 10%), porosity, and thermal stability compared to pristine CaHAp. Adsorption experiments using methylene blue (MB⁺) as a model pollutant showed that the CaHAp-(SB)15 composite achieved an adsorption efficiency of 90%. The adsorption process followed Langmuir isotherm (R² > 0.96) and pseudo-second-order kinetics (R² > 0.99), indicating monolayer chemisorption as the dominant mechanism. Increasing SB content correlated with a significant rise in adsorption capacity from 5.41 to 9.42 mg·g⁻¹, demonstrating the role of –CO2⁻ groups in enhancing electrostatic interactions with cationic MB⁺. DFT simulations supported the experimental findings, showing favorable interactions between SB and CaHAp at both molecular and atomic levels, particularly through non-covalent forces such as van der Waals and electrostatic interactions. This combined theoretical–experimental approach highlights CaHAp-(SB)15 as a promising, low-cost, and eco-friendly adsorbent for dye-contaminated wastewater, offering high efficiency, reproducibility, and environmental compatibility.