Boron-doped mesoporous carbon applied to remove parabens from water: kinetic, isotherm and mechanism study based on DFT

de Jesus Chulluncuy Julcarima L.; Camparotto N.G.; Fulaneti G.H.S.; Oliveira R.L.; De La Cruz A.H.; Prediger P. · Journal of Molecular Liquids (2025) · DOI: 10.1016/j.molliq.2025.128506

Resumen

In this study, a boron-doped mesoporous carbon (B-Cmeso) was prepared from sucrose and applied to remove of parabens from water. The material was characterized by SEM, TEM, XRD, FTIR, XPS, and nitrogen physisorption, and showed a tridimensional porous structure with a surface area of 897 m2.g−1, a pore volume of 2.9 cm3.g−1, and a pore size of 25 nm. The best conditions were pH 6 and adsorbent dose of 0.2 g.L−1, and time of 45 min for methylparaben and 90 min for propylparaben. The kinetic study found that the pseudo-second-order model had the most adequate fit to the experimental data for both parabens, indicating that the adsorption is controlled by strong mass transfer interactions based on chemisorption. The Dubinin-Radushkevich and the Redlich-Peterson isothermal models exhibited a high degree of fit to the experimental data for methylparaben and propylparaben, respectively. The maximum removal capacities of B-Cmeso for methyl and propylparaben were determined to be 116.4 and 134.4 mg. g−1, respectively. The thermodynamic study indicated that the adsorptive processes are spontaneous and exothermic. The post-process characterization of the material based on FTIR, XPS, zeta potential, and theoretical studies based on DFT suggest that hydrogen-bonding, Lewis acid-base, π-π, and hydrophobic interactions play an important role in the adsorption of parabens on B-Cmeso. B-Cmeso was found to be a promising adsorbent for removal of parabens from water.

Instituciones: Universidad Nacional Intercultural de la Selva Central Juan Santos Atahualpa