Theoretical and Experimental Analysis of Hydroxyl and Epoxy Group Effects on Graphene Oxide Properties.

Abstract

In this study, we analyzed the impact of hydroxyl and epoxy groups on the properties of graphene oxide (GO) for the adsorption of methylene blue (MB) dye from water, addressing the urgent need for effective water purification methods due to industrial pollution. Employing a dual approach, we integrated experimental techniques with theoretical modeling via density functional theory (DFT) to examine the atomic structure of GO and its adsorption capabilities. The methodology encompasses a series of experiments to evaluate the performance of GO in MB dye adsorption under different conditions, including differences in pH, dye concentration, reaction temperature, and contact time, providing a comprehensive view of its effectiveness. Theoretical DFT calculations provide insights into how hydroxyl and epoxy modifications alter the electronic properties of GO, improving adsorption efficiency. The results demonstrate a significant improvement in the dye adsorption capacity of GO, attributed to the interaction between the functional groups and MB molecules. This study not only confirms the potential of GO as a superior adsorbent for water treatment, but also contributes to the optimization of GO-based materials for environmental remediation, highlighting the synergy between experimental observations and theoretical predictions in advances in materials science to improve sustainability.