Effective Removal of Methylene Blue From Aqueous Solution Using Metal‐Organic Framework; Modelling Analysis, Statistical Physics Treatment and DFT Calculations

Abstract Methylene blue adsorption on zeolitic imidazolate‐8 metal‐organic framework (ZIF‐8) according to basic phenomena Different Multiphysics modeling methodologies were combined to reveal understand the adsorption processes. Rather than their functional groupings, sorbents′ porosity is important, affects methylene blue adsorption, according to a statistical physics method. Quantum chemistry calculations imply the ZIF‐8 has dispersive interactions and pore properties. The examined reactive sites reveal that the for both electrophilic and nucleophilic assaults, ZIF‐8 has the same favored sites., that explains this adsorbent‘s highest performance. Finally, Monte Carlo simulations reveal Methylene blue adsorption on ZIF‐8 in the most stable energy configuration. Using XRD, IR, SEM, EDX, and nitrogen adsorption‐desorption, the prepared ZIF‐8 was characterized. The effectiveness of ZIF‐8 as an adsorbent which studied by researching MB removal from aqueous solutions as organic pollutants. The isothermal adsorption method suits the Langmuir model, and q max =522.95 mg/g was the maximum adsorption power. The adsorption kinetics knowledge matched the pseudo‐second‐order model well. Accordingly, it is possible to use ZIF‐8 with high performance and superior stability to remediate wastewater from organic contaminants.