Improvement of desalination performance by adjusting the arrangement of lamellar MXene membrane

Due to the large surface area, rich termination groups, and good electrical properties, MXene is regarded as one of the most potential 2D materials in seawater desalination. Exploring the optimization strategy of MXene membranes has been a current research hotspot. A new method for optimizing membranes is proposed in this paper. Firstly, the arrangement of the homogeneous MXene membrane is investigated by using molecular dynamics simulation. The simulation results showed that the strong electrostatic interactions sides at the entrance enhanced the ion sieving performance, especially for the two-SEI sides, but the water permeation is not high. A series of heterogeneous membranes is proposed to improve water permeation. The result shows that the water permeation of F-O membrane improves the maximum, the ion rejection of the heterogenous membrane is higher than the homogeneous membrane. Our work reported the arrangement of heterogenous MXene membrane improve the desalination performance, which provides a new membrane strategy for better desalination performance. © 2023 Elsevier B.V.