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
- Chinese Journal of Polymer Science Vol. 42, Issue 3, Pages: 373-387(2024)
- 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：
- DOI：10.1007/s10118-024-3063-2
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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

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 42(3):373-387(2024)
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 42(3):373-387(2024) DOI： 10.1007/s10118-024-3063-2.

摘要

A relatively continuous proton transport channel is formed between Nafion polymer and Ti,3,C,2,T,x, monomer in Nafion/Ti,3,C,2,T,x, 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,3,C,2,T,x, is a fuel cell proton exchange membrane with high application potential. Experimental studies showed that the proton conductivity of Nafion/Ti,3,C,2,T,x, 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,3,C,2,T,x, 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,3,C,2,T,x, at low and high hydration levels in the nanoscale region. With the increase of water content, Ti,3,C,2,T,x, 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,3,C,2,T,x, 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

Nafion/Ti3C2Tx composite membraneProton transportMolecular dynamics simulation

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

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