Molecular Dynamics Simulations of Two-Dimensional Molybdenum Oxide Nanostructures for High-Performance Water Desalination

Abstract The intensifying global water crisis calls for disruptive membrane technologies that transcend the long-standing permeability−selectivity trade-off in desalination. Two-dimensional (2D) nanomaterials have emerged as promising nanoporous membrane platforms for modulating water and ion transport, yet research has largely fixated on sulfides and graphene. Here, we report monolayer molybdenum oxides (MoO2 and MoO3) as a promising candidate for 2D desalination nanoporous membrane, demonstrating how phase coordination and chalcogen chemistry govern water transport at the atomic scale. Molecular dynamics simulations reveal that MoO3 nanopore outperforms benchmark 2H−MoS2 and graphene membranes by 20% and 65% in water flux, respectively, while sustaining ion rejection above 99%. Moreover, phase engineering of MoO2 polymorphs (1T and 1T′) provides enhanced permeability relative to conventional 2H phases. Energy landscape and velocity field analyses reveal the mechanistic underpinnings of this enhancement, where edge-induced barriers and electrostatic energy landscapes synergistically guide water transport. This work provides a molecular design framework for developing two-dimensional molybdenum oxide nanostructures as a promising platform for high-performance desalination membranes.