Fabrication of tripartite green-synthesised AgNPs/Nanobiochar/Co-MOF composite for adsorptive removal of methylparaben: adsorption, mechanistic and thermodynamic investigations investigations
DOI:
https://doi.org/10.53704/Keywords:
Density functional theory, Metal-organic framework, Nanobiochar, Silver nanoparticles, Methylparaben adsorptionAbstract
The tripartite composite of silver nanoparticles (AgNPs), Nanobiochar, and cobalt metal-organic frameworks (Co-MOF) was prepared via a non-thermal, hydro-based method. The successful integration of AgNPs, Nanobiochar, and Co-MOF was ascertained via Fourier Transform Infrared (FTIR) spectroscopy, energy-dispersive X-ray (EDX) spectroscopy, Transmission electron microscopy (TEM), Brunauer–Emmett–Teller (BET) analysis, and molecular docking optimisation. The adsorption process of the AgNPs/Nanobiochar/Co-MOF composite–methylparaben (MPB) was examined experimentally and computationally using Density functional theory (DFT). The pH point of zero charge of the AgNPs/Nanobiochar/Co-MOF composite was observed at 8.8, while maximum adsorption occurred at pH 6. The thermodynamic, isotherm, and kinetic evaluation of the adsorption data indicates that the adsorption process is exothermic and best described by the Freundlich isotherm and pseudo-second-order (PSO) kinetics. The adsorption process of methylparaben (MPB) on the AgNPs/Nanobiochar/Co-MOF composite is characterised as physisorption, exothermic, spontaneous, and multilayered, as revealed by negative values of enthalpy (ΔH°) and free energy (ΔG°), with a monolayer adsorption capacity (qmax) of 45.19 mg g-1. The adsorption process, as predicted by Density functional theory (DFT) results, indicates that adsorption arises from interaction of methylparaben (MPB) with the Co metal centre of the composite complex [CH3O---Co or C=O---Co] or the uncoordinated N atom of the imidazole ring [C=O---H-Imz, -N---H-Ph]. The complex [CH3O---Co] is the most probable mode of interaction owing to lower predicted ∆G, greater binding energy, electron transfer, and a possible contribution from hydrogen bonding in complex [C=O---H-Imz, -N---H-Ph] at elevated temperature.
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Copyright (c) 2026 Yusuf Ayinde, Prof. Luqmon A. Azeez, Saheed A. Popoola, Hakeem S. Bolarinwa, Oluwadamilare Samuel, Wasiu K. Sulaimon, Ruqoyyah D. Oladeji
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