Molecular understanding of charge effect on desalination performance in lamellar MoS2 membranes.

ABSTRACT

Due to its advantages of superior oxidation resistance, excellent chemical stability and non-toxicity, molybdenum disulfide (MoS2) 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 MoS2 nanosheets on the desalination performance of the lamellar MoS2 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 MoS2 membrane would be influenced little by the atomic charges in the MoS2 nanosheet. The lamellar MoS2 membrane considering the atomic charge distribution shows a screening effect between Na+ and Cl- ions.