Functionalized Carbon Honeycomb Membranes for Reverse Osmosis Water Desalination

Abstract Reverse osmosis desalination is a common technique to obtain fresh water from saltwater. Conventional membranes suffer from a trade‐off between salt rejection and water permeability, raising a need for developing new classes of membranes. C‐based membranes with porous graphene and carbon nanotubes offer high salt rejection, water permeability, and fouling resistance. However, controlling the pore size of these membranes is challenging. Therefore, a carbon honeycomb membrane is studied using classical molecular dynamics simulations. It is reported that functionalization with −COO^– groups provides 100% salt rejection with around 1000 times higher water permeability than conventional polyamide membranes. Atomic‐level understanding of the effect of the functional groups' location on salt rejection and water permeability is developed.