Assessment of g‒Mg3N2 membrane performance for efficient removal of dioxane contaminant from wastewater: DFT‒MD simulation treatments

Abstract

We implemented DFT calculations for gas phase and DFT‒MD simulations for ambient conditions to evaluate the efficient performance of g‒Mg3N2 monolayer in 1,4‒dioxane removal from wastewater. The geometries, interaction energies, and interaction nature of the adsorbed dioxane and H2O molecules on the Mg3N2 surface were investigated. It was found that the interaction of H2O exceeds that of dioxane by twelve though, the two adsorbates follow rather a similar trend in the adsorption process. The AIM analysis was carried out to investigate the nature of bonding for adsorbed dioxane/H2O on the Mg3N2 surface. Furthermore, DFT‒MD simulation shows that dioxane tends to adsorb on the Mg3N2 nanosheet in the presence of water molecules at ambient conditions, making the Mg3N2 potentially suitable adsorbent for dioxane adsorption in aqueous solution. This exploration presents a foundation for the capability of computational study for predicting the adsorption and remediation of organic contaminants from wastewater.