Computational supported experimental insights in adsorption of Congo Red using ZnO/doped ZnO in aqueous solution

Abstract

Abstract The rapid growth of industrialisation has led to the discharge of harmful effluents into water bodies, severely disrupting the balance of ecosystems. The detection and removal of dyes from wastewater remains a significant challenge. In this study, we report the synthesis of zinc oxide (ZnO) and its doped derivatives through a facile chemical method, followed by comprehensive characterisation and analysis to assess their potential in various applications. The structural properties of the synthesised materials were confirmed by X-ray diffraction (XRD), which verified their crystalline nature and phase purity. Morphological analysis using field emission scanning electron microscopy (FE-SEM) coupled with energy dispersive X-ray analysis (EDAX) revealed well-defined nanostructures and uniform elemental distribution. The adsorption ability of the synthesized adsorbents was investigated through electrochemical methods, cyclic voltammetry and Tafel plots, which demonstrated enhanced conductivity and charge transfer characteristics. Additionally, theoretical studies through molecular modelling and molecular dynamic simulations were employed to elucidate the interactions between Congo red molecules and the surface of the synthesized compounds. Adsorption experiments were conducted to evaluate the efficacy of ZnO and its doped variants as adsorbents. To investigate any structural or functional changes after dye adsorption FTIR and XRD were compared, provided a deeper insight into the adsorption mechanism. This multi-faceted approach highlights the potential of ZnO-based materials for effective wastewater treatment and other environmental applications.

Keywords

• ZnO & doped ZnO
• MD simulations
• Cyclic voltammetry
• Adsorption studies