Advanced Contaminant Removal Through Synergistic Interactions of Montmorillonite, Cofe2o4 Nanoparticles, and Surfactants: Combining Theoretical and Experimental Approaches Publisher



Haounati R^{1, 2} ; Ighnih H¹ ; Eshaghi Malekshah R³ ; Nouj N⁴ ; Ouachtak H¹ ; Sljukic B⁵ ; Santos DMF⁵ ; Hsini A⁶ ; Shaim A⁶ ; Jada A⁷ ; Addi AA¹ Show Affiliations
Source: Journal of Molecular Liquids Published:2025

Abstract

This study addresses the critical challenge of toxic dye contamination in water resources, with a particular focus on the efficient removal of cationic malachite green (MG) dye from aqueous solutions. The research involves a two-fold approach, initially focusing on the process of altering montmorillonite clay through the incorporation of Surfactants, specifically sodium dodecyl sulfate (SDS) and cetyltrimethylammonium bromide (CTAB). Following that, the investigation delves into the real-world application of this modified clay mineral in removing MG dye from water-based solutions. The synthesized nanocomposite exhibited a highly negative surface charge and demonstrated excellent capabilities for MG molecules, achieving a maximum adsorption capacity of 1245.20 mg/g. Furthermore, the equilibrium adsorption data closely aligned with the theoretical predictions of the Langmuir model (R2 = 0.99), suggesting homogeneous adsorption and the formation of a monolayer of MG molecules on the nanocomposite surface. The surface modification of montmorillonite following surfactant plays a crucial role in enhancing the adsorption properties of the clay. Further modifications are carried out to harness the synergistic effects of the incorporated surfactants, resulting in enhanced adsorption capacity. The incorporation of magnetic nanoparticles of CoFe2O4 adds versatility to the modified clay, potentially enabling easier separation from treated wastewater using magnetic fields. The research combines various techniques, including molecular dynamics simulations, Density Functional Theory with dispersion correction (DFT-D) calculations, and Monte Carlo methodologies. This approach aims to create a tailored adsorbent material with improved performance in removing cationic dyes, thereby contributing to cleaner water resources and environmental sustainability. © 2025 Elsevier B.V.