首页|Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti3C2Tx Composite Membrane
Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti3C2Tx Composite Membrane
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The perfluorosulfonic acid(PFSA)membrane doped with two-dimensional conductive filler Ti3C2Tx is a fuel cell proton exchange mem-brane with high application potential.Experimental studies showed that the proton conductivity of Nafion/Ti3C2Tx composite membrane is im-proved significantly compared with that in pure Nafion.However,the microscopic mechanism of doping on the enhancement of membrane per-formance 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 chan-nel 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.
School of Chemical and Environmental Engineering,Shanghai Institute of Technology,Shanghai 201418,China
School of Chemistry& Chemical Engineering,Frontiers Science Center for Transformative Molecules,Shanghai Key Laboratory of Electrical Insulation and Thermal Aging,Shanghai Jiao Tong University,Shanghai200240,China
Key Laboratory of Green and High-end Utilization of Salt Lake Resources,Chinese Academy of Sciences,Xining 810008,China
National Key R&D Program of ChinaNational Key R&D Program of China
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