Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti3C2T<italic style="font-style: italic">x</italic> Composite Membrane

Zhi-Yue Han; Su-Peng Pei; Chun-Yang Yu; Yong-Feng Zhou

doi:10.1007/s10118-024-3063-2

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Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti₃C₂T_x Composite Membrane

RESEARCH ARTICLE | Updated：2024-02-20

- Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti₃C₂T_x Composite Membrane
- Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti₃C₂T_x Composite Membrane
- 高分子科学（英文版） 2024年42卷第3期页码：373-387
- Affiliations：
  
  a.School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai 201418, China
  b.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
  c.Key Laboratory of Green and High-end Utilization of Salt Lake Resources, Chinese Academy of Sciences, Xining 810008, China
- Author bio：
  
  peisupeng@126.com (S.P.P.)
  chunyangyu@sjtu.edu.cn (C.Y.Y.)
- Funds：
  
  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.;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-024-3063-2.
- DOI：10.1007/s10118-024-3063-2
  中图分类号：
- 收稿：2023-09-18，
  
  修回：2023-10-19，
  
  录用：2023-10-22，
  
  网络首发：2023-11-21，
  
  纸质出版：2024-03-01
- Accepted：
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Han, Z. Y.; Pei, S. P.; Yu, C. Y.; Zhou, Y. F. Molecular dynamics simulation studies on the micromorphology and proton transport of Nafion/Ti₃C₂T_x composite membrane. Chinese J. Polym. Sci. 2024, 42, 373–387 DOI: 10.1007/s10118-024-3063-2.

Zhi-Yue Han, Su-Peng Pei, Chun-Yang Yu, et al. Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti₃C₂T_x Composite Membrane[J]. Chinese Journal of Polymer Science, 2024, 42(3): 373-387. DOI: 10.1007/s10118-024-3063-2.
Han, Z. Y.; Pei, S. P.; Yu, C. Y.; Zhou, Y. F. Molecular dynamics simulation studies on the micromorphology and proton transport of Nafion/Ti₃C₂T_x composite membrane. Chinese J. Polym. Sci. 2024, 42, 373–387 DOI: 10.1007/s10118-024-3063-2. DOI：

Zhi-Yue Han, Su-Peng Pei, Chun-Yang Yu, et al. Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti₃C₂T_x Composite Membrane[J]. Chinese Journal of Polymer Science, 2024, 42(3): 373-387. DOI: 10.1007/s10118-024-3063-2. DOI：

摘要

A relatively continuous proton transport channel is formed between Nafion polymer and Ti

monomer in Nafion/Ti

composite membrane. At the higher hydration level

high proton conductivity and high water mobility are achieved.

Abstract

The perfluorosulfonic acid (PFSA) membrane doped with two-dimensional conductive filler Ti

is a fuel cell proton exchange membrane with high application potential. Experimental studies showed that the proton conductivity of Nafion/Ti

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/Ti

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/Ti

at low and high hydration levels in the nanoscale region. With the increase of water content

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 Ti

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.

关键词

Keywords

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Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti₃C₂T_x Composite Membrane

Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti₃C₂T_x Composite Membrane