Surface methodology for optimized adsorption of hazardous organic pollutant from aqueous solutions via novel magnetic metal organic framework: Kinetics, isotherm study, and DFT calculations

An efficient way to remove Janus Green B (JGB) dye from contaminated water sources is using of magnetic cerium (III) metal-organic framework (MCe-MOF). Analytical methods such as PXRD, TEM, FESEM, FT-IR, PZC, and XPS were used in the characterization of the MCe-MOF microspheres in order to assess the phase, crystallinity, shape, surface characteristics, and chemical composition of the MCe-MOF material. Impressive physical characteristics of the synthesized MCe-MOF material included a high surface area of 1340.05 m2/g. Conversely, MCe-MOF's magnetic saturation (MS) was measured at 36.47 emu.g- 1. The purpose of the study was to determine if MCe-MOF could effectively remove JGB dye from wastewater by adsorption. Adsorption settings that were studied included pH, adsorbent dose, beginning dye concentration, contact time, and temperature. The JGB electrical characteristics, reactivity, and shape were ascertained through the application of density functional theory (DFT). The placement of electrophilic and nucleophilic attack sites is in good agreement with the molecular orbitals (HOMO and LUMO) and MEP results, according to DFT. Based on the findings, MCe-MOF had a high capacity for adsorbing JGB dye, with an adsorption data fit by pseudo-second-order kinetic models and the Langmuir isotherm. It was evident from the adsorption energy of 27.8 kJ.mol- 1 that chemisorption was the mode of adsorption. The optimal conditions for attaining a high adsorption capacity were found to be pH 8 and 0.02 g of MCe-MOF dose. The adsorption process of JGB dye onto MCe-MOF was seen to be spontaneous, endothermic, and random, as indicated by the temperature-dependent increases in the thermodynamic parameters Delta Go, Delta Ho, and Delta So. The adsorption process was optimized through the application of Response Surface Methodology and Box-Behnken design (RSM, BBD). The successful removal of dyes from the MCe-MOF material was made possible by these methods. While pi-pi bonding happens through the interaction of aromatic rings, chemisorption entails the formation of chemical interactions between the adsorbate and adsorbent. Electrostatic interactions arise from the attraction or repulsion of charges between the adsorbate and adsorbent, and pore-filling happens when the adsorbate fills the adsorbent's pores. For the removal of JGB dye from wastewater, MCe-MOF exhibits great potential as an adsorbent because of its numerous adsorption processes and high adsorption capacity.