Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description

Osmotic transport in nanoconfined aqueous electrolytes provides alternative venues for water desalination and “blue energy” harvesting. The osmotic response of nanofluidic systems is controlled by the interfacial structure electrolyte solutions so-called electrical double layer (EDL), but a molecular-level picture EDL to large extent still lacking. Particularly, role electronic has not been considered description electrolyte/surface interactions. Here, we report enhanced sampling simulations based on ab initio molecular dynamics, aiming at unravelling free energy prototypical ions adsorbed graphene hBN interfaces, its consequences transport. Specifically, predicted zeta potential, diffusio-osmotic mobility, conductivity wide range salt concentrations from ion spatial distributions through an analytical framework Stokes equation modified Poisson–Boltzmann equation. We observed concentration-dependent scaling laws, together with dramatic differences between two including flow current reversal graphene. could rationalize results three responses simple model characteristic length scales adsorption surface, which are quite different hBN. Our work fundamental insights into 2D materials explores pathways efficient conversion.