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Ionic transport through multilayer functionalized graphene channels

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Abstract

Recent experiments have shown that using van der Waals assembly to stack graphene layers can facilitate extraordinary transport behavior of water and ions, paving the way for the design of new desalination devices utilizing graphene channels. However, the performance of pure graphene is inadequate due to the inherent trade-off between water permeability and ion selectivity. In this study, we conducted a series of molecular dynamics simulations and found that surface functionalization can significantly enhance the desalination efficiency of multilayer graphene channels. When maintaining a constant surface charge density, the fluxes of water and ions first increase slowly and then rapidly with the increase in channel height. Notably, the channel can always achieve an ion rejection rate of over 65% for cations and more than 95% for small channel heights. Conversely, for a given channel height, an increased surface charge density causes the fluxes of water and ions to decrease rapidly to zero and the ion rejection rate to rise quickly to 100%. Additionally, the translocation time, occupancy number, and electrostatic interaction with charged residues for water and ions are heavily influenced by the channel height and surface charge density. As a result, properly sized and surface-functionalized multilayer graphene channels have the potential to revolutionize desalination membrane design, allowing for high efficiency water filtration.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (NSFC) under Grant No. 21873049, 21574066 and the Fundamental Research Funds for Central Universities (FRFCU) under Grant No. 30920021150.

Funding

National Natural Science Foundation of China, 21873049, Jiaye Su, 21574066, Jiaye Su, Fundamental Research Funds for the Central Universities, 30920021150, Jiaye Su

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Authors and Affiliations

  1. MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, Nanjing University of Science and Technology, Nanjing, 210094, China

    Zi Wang, Shuang Li, Xinke Zhang & Jiaye Su

  2. Shulan International Medical College, Zhejiang Shuren University, Hangzhou, 310015, China

    Keda Yang

Authors
  1. Zi Wang
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  2. Keda Yang
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  3. Shuang Li
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  4. Xinke Zhang
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  5. Jiaye Su
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Contributions

ZW contributed to the conceptualization, methodology, calculations and writing—original draft. KY contributed to the conceptualization, methodology, calculations and writing—original draft. SL contributed to the conceptualization, methodology, calculations and writing—original draft. XZ contributed to the conceptualization, methodology, calculations and writing—original draft. JS contributed to the conceptualization, methodology, calculations, writing—original draft and funding acquisition.

Corresponding author

Correspondence to Jiaye Su.

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The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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No experiments involving human participants and/or animals were carried out.

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Wang, Z., Yang, K., Li, S. et al. Ionic transport through multilayer functionalized graphene channels. J Mater Sci 58, 17303–17312 (2023). https://doi.org/10.1007/s10853-023-09113-y

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