A Holey 2D MoS₂-Based Membrane with Mo-Rich Edges for Water Desalination

Developing thin-film composite membranes that simultaneously exhibit high water permeability and ion rejection (IR) remains a persistent challenge in desalination research. Here, we report the fabrication of polyamide (PA) membranes embedded with holey molybdenum disulfide nanosheets via controlled interfacial polymerization. The introduction of nanoscale Mo-rich pores within MoS₂ provides low-friction water transport channels, while maintaining effective ion exclusion. Systematic optimization of interfacial polymerization conditions─specifically monomer contact time of 60 s each and nanosheet loading of 0.01 wt % resulted in an optimal water flux (WF) of ∼96 L m^–2 h^–1 and IR of ∼99.4%, outperforming both pristine PA and nonporous MoS₂-based membranes. Molecular dynamics simulations revealed that water molecules align preferentially along hydrophilic Mo-edge sites, forming ordered, high-density transport channels responsible for the observed flux enhancement. Together, the experimental and computational results establish holey MoS₂-embedded PA membranes as a promising platform for next-generation nanofiltration and desalination technologies.