Fast Water Desalination with a Graphene-MoS₂ Nanoporous Heterostructure

Energy-efficient water desalination is the key to tackle the challenges with drought and water scarcity that affect 1.2 billion people. The material and type of membrane in reverse osmosis water desalination are the key factors in their efficiency. In this work, we explored the potential of a graphene-MoS₂ heterostructure membrane for water desalination, focusing on bilayer membranes and their advantages over monolayer counterparts. Through extensive molecular dynamics simulation and statistical analysis, the bilayer MoS₂-graphene was investigated and compared to the monolayer of graphene and MoS₂. By optimizing the heterostructure membrane, improved water flux was achieved while maintaining a high ion rejection rate. Furthermore, the study delves into the physical mechanisms underlying the superior performance of heterostructure nanopores, comparing them with circular bilayer and monolayer pores. Factors investigated include water structure, hydration shell near the membrane surface, water density, energy barrier using the potential of mean force, and porosity within the nanopore. Our findings contribute to the understanding of heterostructure membranes and their potential in enhancing the water desalination efficiency, providing valuable insights for future membrane design and optimization.