Coupled Chemical and Mechanical Control of the Pore Size in Carbon Honeycomb Membranes for Water Desalination

ABSTRACT The advancement of 3D carbon nanostructures for next‐generation desalination membranes is hindered by limited control of the pore size to ensure effective salt rejection. Chemical functionalization and mechanical modification are known approaches to address the problem, while the combined effect of the two approaches remains unexplored. Using classical molecular dynamics simulations, we therefore study their joint potential for carbon honeycomb membranes. We demonstrate for pores with 18–22 Å diameter that 100% salt rejection can be achieved by combined functionalization with ─OH groups and mechanical modification, while maintaining a water permeability two orders of magnitude above that of conventional polyamide membranes. Our simulations enable us to develop a microscopic understanding of the water and salt transport in the carbon honeycomb membranes.