Massively Improved Water Desalination Performance Using Phase-Engineered MoS₂ Nanopores

Water scarcity affects billions globally, particularly in regions with limited freshwater resources, making the development of scalable and energy-efficient desalination technologies imperative. Advances in nanotechnology have led to the emergence of 2D nanoporous membranes, offering a promising route toward sustainable water purification. Here, using molecular dynamics simulations, we demonstrate that phase-engineered molybdenum disulfide (MoS₂) membranes (1T and 1T' phases) significantly outperform their conventional 2H phase configuration in water desalination. These engineered structures exhibit an extraordinary ∼150% increase in water flux while maintaining exceptional ion rejection rates above 99%, surpassing the performance of other two-dimensional (2D) materials. This enhancement is attributed to the material's preferential phases, where the metallic nature and improved charge screening enhance water affinity, while structural distortions create smoother energy landscapes that enable faster water transport. These inferences establish the phase-engineered MoS₂ membranes as a disruptive alternative to conventional reverse osmosis membranes, advancing the next-generation, energy-efficient desalination technologies.