Can MoS2 membrane be used for removal of mineral pollutants from water? First-principle study

Abstract

In this paper, first-principle calculations were used to show that a single-layer MoS2 with pores can serve as a filter for removing inorganic pollutants from water. Two types of pores (Mo and S) were considered on the MoS2 surface and their chemistry, structure, and stability were assessed. Under strain application, the porous MoS2 filter can practically tolerate high pressures which is an essential feature in filter applications. Our results indicated that pores in MoS2 can effectively reject Ca, S, Mg, and As atoms that are commonly found in water resources. First-principle molecular dynamics simulations indicated a high flux of H2O through the Mo pore in the MoS2 membrane. These findings indicate that MoS2 with an appropriate pore on its center may have a valuable role in the design of highly efficient filter architectures and other applications.