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Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti3C2Tx Composite Membrane

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Abstract

The perfluorosulfonic acid (PFSA) membrane doped with two-dimensional conductive filler Ti3C2Tx is a fuel cell proton exchange membrane with high application potential. Experimental studies showed that the proton conductivity of Nafion/Ti3C2Tx composite membrane is improved significantly compared with that in pure Nafion. However, the microscopic mechanism of doping on the enhancement of membrane performance is remain unclear now. In this work, molecular dynamics simulation was used to investigate the microscopic morphology and proton transport behaviors of Nafion/Ti3C2Tx composite membrane at the molecular level. The results shown that there were significant differences about the diffusion kinetics of water molecules and hydroxium ions in Nafion/Ti3C2Tx at low and high hydration levels in the nanoscale region. With the increase of water content, Ti3C2Tx in membrane was gradually surrounded by ambient water molecules to form a hydration layer, and forming a relatively continuous proton transport channel between Nafion polymer and Ti3C2Tx monomer. The continuous proton transport channel could increase the number of binding sites of proton and thus achieving high proton conductivity and high mobility of water molecules at higher hydration level. The current work can provide a theoretical guidance for designing new type of Nafion composite membranes.

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Acknowledgments

This work was financially supported by the National Key R&D Program of China (Nos. 2020YFB1505500 and 2020YFB1505503). We gratefully acknowledge HZWTECH for providing computation facilities. C. Y. thanks Shuoqi Sun for help and discussions regarding this study.

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Authors and Affiliations

  1. School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai, 201418, China

    Zhi-Yue Han & Su-Peng Pei

  2. School of Chemistry & Chemical Engineering, Frontiers Science Center for Transformative Molecules, Shanghai Key Laboratory of Electrical Insulation and Thermal Aging, Shanghai Jiao Tong University, Shanghai, 200240, China

    Chun-Yang Yu & Yong-Feng Zhou

  3. Key Laboratory of Green and High-end Utilization of Salt Lake Resources, Chinese Academy of Sciences, Xining, 810008, China

    Chun-Yang Yu & Yong-Feng Zhou

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  1. Zhi-Yue Han
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  2. Su-Peng Pei
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Han, ZY., Pei, SP., Yu, CY. et al. Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti3C2Tx Composite Membrane. Chin J Polym Sci 42, 373–387 (2024). https://doi.org/10.1007/s10118-024-3063-2

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