Electric field assisted desalination of water using B- and N-doped-graphene sheets: A non-equilibrium molecular dynamics study

The possibility and mechanism of water desalination using newly designed doped graphene sheets is reported. It is hereby demonstrated, through molecular dynamics (MD) simulations, that an electric field-assisted selective ion separation is possible using boron- and nitrogen-doped nano-porous graphene sheets. The sheets are shown to behave as nano-sponges, with potential future applications in water desalination by electrodialysis, for example. Ion separation is found to increase as the extent of ion hydration decreases under increasing field strengths. Boron- and nitrogen-doped graphene sheets are found to exhibit acceptable mechanical properties and, simultaneously, good ion selectivities and that they may be candidates for future technological applications in desalination and other refining processes. (C) 2020 Elsevier B.V. All rights reserved.