Through atomic molecular dynamics simulations, we investigate the performance of two graphenic materials, boron (BC₃) and nitrogen doped graphene (C₃N), for seawater desalination and salt rejection, and take pristine graphene as a control. Effects of inter-layer separation have been explored. When water is filtered along the transverse directions of three-layered nanomaterials, the optimal inter-layer separation is 0.7–0.9 nm, which results in high water permeability and salt obstruction capability. The water permeability is considerably higher than porous graphene filter, and is about two orders of magnitude higher than commercial reverse osmosis (RO) membrane. By changing the inter-layer spacing, the water permeability of three graphenic layered nanomaterials follows an order of C₃N ≥ GRA > BC₃ under the same working conditions. Amongst three nanomaterials, BC₃ is more sensitive to inter-layer separation which offers a possibility to control the water desalination speed by mechanically changing the membrane thickness. This is caused by the intrinsic charge transfer inside BC₃ that results in periodic distributed water clusters around the layer surface. Our present results reveal the high potentiality of multi-layered graphenic materials for controlled water desalination. It is hopeful that the present work can guide design and fabrication of highly efficient and tunable desalination architectures.

通过原子分子动力学模拟，我们研究了两种石墨烯材料硼（BC ₃）和氮掺杂石墨烯（C ₃ N）在海水淡化和除盐方面的性能，并以原始石墨烯作为对照。已经探索了层间分离的效果。当水沿三层纳米材料的横向过滤时，最佳的层间间距为0.7–0.9 nm，这导致了高透水性和阻盐能力。透水率明显高于多孔石墨烯过滤器，并且比市售反渗透（RO）膜高约两个数量级。通过改变层间间距，三种石墨层状纳米材料的水渗透率遵循C级在相同的工作条件下₃ N≥G​​RA> BC ₃。在三种纳米材料中，BC ₃对层间分离更敏感，这提供了通过机械改变膜厚度来控制水脱盐速度的可能性。这是由于BC ₃内部的固有电荷转移引起的，该电荷转移导致层表面周围周期性分布的水团簇。我们目前的结果揭示了多层石墨材料在控制水脱盐方面的巨大潜力。希望目前的工作可以指导高效和可调谐淡化体系结构的设计和制造。