In silico design and simulation of graphene oxide-based metal-organic framework nanomaterial for water purification

Abstract

The widespread presence of microplastics (MPs) in water has become an environmental concern due to their adverse effects on human health and aquatic ecosystems. To address this issue, metal–organic framework/graphene oxide composites have recently emerged as a promising solution for wastewater treatment due to their unique properties such as high loading capacity and enhanced stability. In this research, the uptake mechanisms of two types of MPs, including Polyamide 66 (PA66) and Polyurethane (PU) based on the metal–organic framework Cu-BTC/graphene oxide (Cu-BTC/GO) composite, are evaluated by molecular dynamics (MD) simulation. By increasing the number of adsorption sites through the incorporation of GO onto Cu-BTC, the designed composite demonstrates higher efficiency in removing MPs compared to the pristine MOF. The removal percentage of PA66 and PU increases from 25% and 0.75% in the MP-single Cu-BTC systems to 100% upon adsorption in the Cu-BTC/GO composite, respectively. The adsorption capacity of Cu-BTC/GO composite for MPs is enhanced through π–π stacking, C–H⋯ π interactions, hydrogen-bonding network, and electrostatic attractions, with a predominant hydrophobic nature. Furthermore, the results of density functional theory (DFT) calculations confirm the findings from the MD study. This research provides detailed atomistic insights into the mechanisms of microplastics removal by the metal– organic framework composite with graphene oxide from wastewater.