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 may be candidates for future technological applications in desalination and other refining processes.

报道了使用新设计的掺杂石墨烯片进行水脱盐的可能性和机理。由此通过分子动力学（MD）模拟证明，使用硼和氮掺杂的纳米多孔石墨烯片可以进行电场辅助的选择性离子分离。片材表现为纳米海绵，例如在电渗析水脱盐中的潜在未来应用。随着场强的增加，离子分离的程度随着离子水合程度的降低而增加。已发现掺硼和掺氮的石墨烯片材具有可接受的机械性能，同时具有良好的离子选择性，并且可能成为海水淡化和其他精制工艺中未来技术应用的候选者。