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<p>This study brings the use of SBA-15 with different morphologies to the adsorption of Bisphenol, Ciprofloxacin, and Losartan. Experimental and molecular simulation studies were carried out using spherical morphologies, hexagonal prisms, rice grains, and rods. All materials presented different proportions of the silanol group, observed by FTIR and NMR techniques. The hexagonal-CIP prism presented the best adsorbate-adsorbent system with removal of 66.41% and Q of 0.068&#xa0;mmol&#xa0;g<sup>−1</sup>. Molecular simulation showed interactions between SBA-15 and emerging contaminants. The kinetics revealed an equilibrium plateau at 50&#xa0;min, and the pseudo-first-order model best matched the experimental data for describing the kinetic behavior. The equilibrium study indicated improved adsorption capacity at 35&#xa0;°C, with the B.E.T. Isotherm model providing the best fit. Finally, the adsorption mechanism was elucidated and showed the existence of interactions between the silanol groups and the different active sites of the molecule.</p> Graphical abstract <p></p>

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SBA-15 with different morphologies applied as adsorbent for emerging contaminants: experimental and molecular simulation studies

  • 期刊论文

  • 发表日期：

    2025年5月28日

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  • Francisco Emanuel da Silva,
  • Marcela Pires Spaolonzi,
  • Sibele Berenice Castellã Pergher,
  • Melissa Gurgel Adeodato Vieira

摘要

This study brings the use of SBA-15 with different morphologies to the adsorption of Bisphenol, Ciprofloxacin, and Losartan. Experimental and molecular simulation studies were carried out using spherical morphologies, hexagonal prisms, rice grains, and rods. All materials presented different proportions of the silanol group, observed by FTIR and NMR techniques. The hexagonal-CIP prism presented the best adsorbate-adsorbent system with removal of 66.41% and Q of 0.068 mmol g−1. Molecular simulation showed interactions between SBA-15 and emerging contaminants. The kinetics revealed an equilibrium plateau at 50 min, and the pseudo-first-order model best matched the experimental data for describing the kinetic behavior. The equilibrium study indicated improved adsorption capacity at 35 °C, with the B.E.T. Isotherm model providing the best fit. Finally, the adsorption mechanism was elucidated and showed the existence of interactions between the silanol groups and the different active sites of the molecule.

Graphical abstract