Electrolyte under Molybdenum Disulfide Surfaces: Molecular Insights on Structure and Dynamics of Water

Molybdenum disulfide (MoS 2 ) is a two-dimensional (2D) material that offers molecular transport and sieving properties and might be a potential candidate for membrane technologies for energy and environmental applications. To facilitate the separation application, understanding the structural and dynamic properties of water near the substrate-aqueous solution is essential. Employing the molecular dynamics simulation, we investigate the density, local water network at the solid–liquid interface, and water dynamics in aqueous electrolyte solutions with various chloride salts confined in MoS 2 nanochannels with different pore sizes and electrolyte concentrations. Our simulation results confirm that the layering of interfacial water at the hydrophilic MoS 2 surface and the water density variation depends on the nature of the ions. The simulation results imply a strong attraction of cations to the surface–liquid interfaces, whereas anions are expelled from the surface due to electrostatic interaction. An examination of the dynamical property of water reveals that the confinement effect is more pronounced on water mobility when the pore width is less than 3 nm, and the salt concentration is below 1 M, whereas the electrolyte concentration greater than 1 M, ions predominantly drive the water mobility as compared to confinement one. These simulation results enhance experimental observations and provide molecular insights into the local ordering mechanism that can be crucial in controlling water dynamics in nanofiltration applications.