Enhancing water purification with black phosphorus carbide nanoslits: Insights from molecular dynamics simulations

XJ Xu and CC Lu and Y Yu and JH Zhao and N Wei, APPLIED SURFACE SCIENCE, 704, 163487 (2025).

DOI: 10.1016/j.apsusc.2025.163487

As a novel two-dimensional (2D) material, alpha-phase black phosphorus carbide (alpha-PC) combines the anisotropic properties of black phosphorus with abundant surface charges, positioning it as a promising candidate for advanced desalination membranes. In this study, extensive molecular dynamics (MD) simulations are conducted to evaluate the remarkable desalination performance of alpha-PC nanoslits. Key factors influencing performance, such as slit geometry, width, edge composition, external pressure, and work temperature, are systematically analyzed to identify optimal conditions. Notably, the 6 & Aring; wide nanoslit achieves an exceptional water permeability of similar to 208 L/cm(2)/day/MPa, coupled with 100 % salt rejection. Our findings also reveal that the composition of edge atoms plays a crucial role in governing both water permeability and ion selectivity, whereas increasing temperature primarily enhances water transport through sterically hindered channels without significantly affecting salt rejection. Furthermore, the transport behavior of water is intricately linked to the dynamic properties of confined water, with potential of mean force simulations highlighting the influence of energy barriers on water transport. Overall, alpha-PC nanoslits demonstrate great potential for seawater desalination, offering directional filtering capabilities that could inspire the development of next-generation high-efficiency filtration technologies.

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