Ozark Graphene Nanopore for Efficient Water Desalination
ZL Cao and G Markey and AB Farimani, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11256-11263 (2021).
A nanoporous graphene membrane is crucial to energy-efficient reverse osmosis water desalination given its high permeation rate and ion selectivity. However, the ion selectivity of the common circular graphene nanopore is dependent on the pore size and scales inversely with the water permeation rate. Larger, circular graphene nanopores give rise to the high water permeation rate but compromise the ability to reject ions. Therefore, the pursuit of a higher permeation rate while maintaining high ion selectivity can be challenging. In this work, we discover that the geometry of graphene nanopore can play a significant role in its water desalination performance. We demonstrate that the ozark graphene nanopore, which has an irregular slim shape, can reject over 12% more ions compared with a circular nanopore with the same water permeation rate. To reveal the physical reason behind the outstanding performance of the ozark nanopore, we compared it with circular, triangular, and rhombic pores from perspectives including interfacial water density, energy barrier, water/ion distribution in pores, the ion- water RDF in pores, and the hydraulic diameter. The ozark graphene nanopore further explores the potential of graphene for efficient water desalination.
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