Removal of methylparaben from aqueous effluents using biobased carbon material. Experimental and DFT calculations

Abstract

The emerging contaminant methylparaben was successfully removed from aqueous effluents using three carbonbased materials (BoCM-1, BoCM-2, and BoCM-3). These materials were prepared from the agro-waste Butia odorata (Bo), using the proportion of Bo: ZnCl2 of 1:1 (BoCM-1), 1:2 (BoCM-2), and 1:3 (BoCM-3). Surface area, pore size distribution, total pore volume, FTIR, Boehm titration, CHN elemental analysis, TGA, HI, and pHpzc characterized these carbon-based materials. The kinetic data were best fitted using the fractal-like pseudo-firstorder (FPFO) model to explore the adsorption of methylparaben on the three adsorbent materials. The kinetic studies also show that 95 % of the adsorbent saturation (t(0.95)) adsorbent occurs < 8 min. The isotherm studies showed that the Liu isotherm model was the best to explore the adsorption results. The maximum values of Qmax at 45 degrees C (Liu) were 637.7 (BoCM-1), 869.9 (BoCM-2), and 398.7 mg g(-1) (BoCM-3). Using the nonlinear van't Hoff equation, the values of Delta H degrees values range from -22.82 to -33.27 kJ mol(-1), suggesting the adsorption process is physical. Simulated industrial wastewater was tested to check the performance of the carbon materials for potential use for actual wastewater treatment, attaining a maximum removal of 98.38 % using BoCM-2 material. DFT calculations provide a molecular picture of the physisorption of methylparaben on carbon -based materials.

Keywords

Carbon -based materials; A dsorption mechanism; Synthetic effluents; Emerging contaminant; Density functional theory

Published in

Journal of Molecular Liquids
2024, Volume: 397, article number: 124194

SLU Authors

• Simões Dos Reis, Glaydson

  • Department of Forest Biomaterials and Technology, Swedish University of Agricultural Sciences
    

UKÄ Subject classification

Water Treatment


Publication identifier

DOI: https://doi.org/10.1016/j.molliq.2024.124194

Permanent link to this page (URI)

https://res.slu.se/id/publ/128369