A new generation of functional desalted carbon and nitrogen membrane with photocatalytic and adsorption properties

T Xu and JL Wang and XH Yu and YT Niu and HQ Li and YZ Wu and M Li and J Rong, COMPUTATIONAL MATERIALS SCIENCE, 258, 114014 (2025).

DOI: 10.1016/j.commatsci.2025.114014

The global shortage of freshwater resources is becoming an increasingly pressing issue, and finding effective solutions to water scarcity has become a critical challenge worldwide. Reverse osmosis technology, as one of the most promising methods for seawater desalination, has made significant progress. In recent years, graphenebased materials have shown great potential in the field of desalination membranes due to their exceptional properties. This study employs machine learning, high- throughput screening, molecular dynamics simulations, and first- principles calculations to select and evaluate the seawater desalination performance of the C7N3 material. The results demonstrate that C7N3 not only exhibits excellent desalination properties, with a water flux of up to 600.17 L.m2.day-1.MPa-1, but also maintains 100 % sodium ion rejection and 97.33 % chloride ion rejection at a pressure of 30 MPa. Furthermore, C7N3 also shows outstanding photocatalytic and metal ion adsorption capabilities, laying a solid foundation for its application as a functionalized seawater desalination membrane. This study presents a multi-technique collaborative approach, offering new theoretical insights and perspectives for the design and application of seawater desalination membranes.

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