Experimental and molecular modelling approach for rapid adsorption of Bisphenol A using Zr and Fe based metal�organic frameworks

The synthesized highly porous functionalized metal�organic frameworks (MOFs) are the solution for the rapid removal of toxic pollutants from wastewater. Bisphenol A (BPA) which consists of a derivative of phenol was identified as the primary pollutant in environmental waters and requires elimination for a sustainable and greener environment. In this work, we reported highly porous and stable Zr and Fe�based metal�organic frameworks as adsorbents for the removal of BPA in an aqueous solution. In this study, MIL�88(Fe) (MIL stands for Matériaux de l'Institut Lavoisier) and UiO�66(Zr) (UiO stands for University of Oslo) were synthesized by solvothermal techniques and characterized by fourier transformed infrared spectroscopy (FTIR), x�ray diffraction (XRD), energy�dispersive x�ray spectroscopy (EDX), field emission scanning electron microscopy (FESEM), scanning electron microscopy (SEM) and nitrogen adsorption�desorption measurements. MIL�88(Fe) and UiO�66(Zr) had 1242 and 1421 mg2/g surface area, respectively. In the experimental study, the UiO�66(Zr) and MIL�88(Fe) removed 99.25 and 98.36 BPA, respectively. Compared to MIL�88(Fe), UiO�66(Zr) showed faster adsorption of BPA. The process was exothermic and spontaneous. The pseudo�second order model suited the kinetics studies well, while the Langmuir model fit the MIL�88(Fe) and UiO�66(Zr) isotherms. Molecular docking was used to study the surface interactions of MIL�88(Fe) and UiO�66(Zr) with BPA. The process involved van der Waals and hydrogen interactions between BPA with MIL�88(Fe) and UiO�66(Zr) surfaces. Both MOFs proved to have high efficacy and appropriateness for the practical application of BPA adsorption from an aqueous solution. © 2022 Elsevier B.V.