Separation of perchlorates from aqueous solution using functionalized graphene oxide nanosheets: a computational study

In this research, separation of perchlorate ion from aqueous solutions is investigated using functionalized graphene oxide nanosheet (GONS) membrane. Due to the ultrathin thickness of GONS, it was expected to have good water permeability of this membrane. At the same time, for the water treatment, it is necessary for perchlorate ions to stay behind the membrane, and to achieve this, appropriate pores with the functionalized groups at their edge should be created on the surface of GONS, so that the water molecules pass through them and the considered ions do not pass. The investigated systems included three types of functionalized GONS immersed in an aqueous solution of sodium perchlorate. Three different functional groups (–F, –OH and –H) were used on the edge pore with various sizes, and an external pressure was applied to the systems for permeation of water molecules through pores. The results showed that the GONS with a suitable functionalized pore was impermeable to perchlorate ions with a high permeability for water molecules.