Molecular understanding of charge effect on desalination performance in lamellar MoS membranes

Due to its advantages of superior oxidation resistance, excellent chemical stability and non-toxicity, molybdenum disulfide (MoS 2 ) has shown prospects in seawater desalination applications. In this manuscript, molecular dynamics (MD) simulation has been employed to explore the effect of charge distribution in MoS 2 nanosheets on the desalination performance of the lamellar MoS 2 membrane. It is found that the model considering the atomic charge better describes the transport behavior of salt solution in the membranes. The water flux passing through the lamellar MoS 2 membrane would be influenced little by the atomic charges in the MoS 2 nanosheet. The lamellar MoS 2 membrane considering the atomic charge distribution shows a screening effect between Na + and Cl − ions. The effect of atomic charge information on the desalination performance of lamellar MoS 2 membranes was investigated at the molecular level.