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Osmotic transport in nanoconfined aqueous electrolytes provides new venuesfor water desalination and "blue energy" harvesting; the osmotic response ofnanofluidic systems is controlled by the interfacial structure of water andelectrolyte solutions in the so-called electrical double layer (EDL), but amolecular-level picture of the EDL is to a large extent still lacking.Particularly, the role of the electronic structure has not been considered inthe description of electrolyte/surface interactions. Here, we report enhancedsampling simulations based on ab initio molecular dynamics, aiming atunravelling the free energy of prototypical ions adsorbed at the aqueousgraphene and hBN interfaces, and its consequences on nanofluidic osmotictransport. Specifically, we predicted the zeta potential, the diffusio-osmoticmobility and the diffusio-osmotic conductivity for a wide range of saltconcentrations from the ab initio water and ion spatial distributions throughan analytical framework based on Stokes equation and a modifiedPoisson-Boltzmann equation. We observed concentration-dependent scaling laws,together with dramatic differences in osmotic transport between the twointerfaces, including diffusio-osmotic flow and current reversal on hBN, butnot on graphene. We could rationalize the results for the three osmoticresponses with a simple model based on characteristic length scales for ion andwater adsorption at the surface, which are quite different on graphene and onhBN. Our work provides first principles insights into the structure and osmotictransport of aqueous electrolytes on two-dimensional materials and explores newpathways for efficient water desalination and osmotic energy conversion.

Osmotic transport at the aqueous graphene and hBN interfaces: scaling laws from a unified, first principles description