Selective ion-permeation through strained and charged graphene membranes

By means of molecular dynamics simulations and density functional theory calculations, we demonstrate that stretched and charged graphene can act as ion sieve membranes. It is observed that loading 30% strain on graphene can induce pores in the dense electron cloud to allow ions to pass through the aromatic rings. Meanwhile, a charged surface is helpful to peel the hydration layers from the ions and decrease the energy barrier for ion translocation through nanopores. Our results suggest that with a membrane charge density of 6.80 e nm(-2), Li+ can be highly purified from the mixed solution including Li+, K+, Na+ and Cl- ions. Further increasing the charge density to 15.78 e nm(-2) can obtain excellent Na+/K+ selectivity. The potential of mean force profiles of ion permeation reveal that the potential for each ion is quite different. By fine tuning membrane charge density, pristine monolayer graphene can act as ion sieves with both high permeability and high selectivity.