Molecular Dynamics Simulation Studies on the Micromorphology and Proton Transport of Nafion/Ti_(3)C_(2)T_(x) Composite Membrane  

作　　者：Zhi-Yue Han Su-Peng Pei Chun-Yang Yu Yong-Feng Zhou 

机构地区：[1]School of Chemical and Environmental Engineering,Shanghai Institute of Technology,Shanghai 201418,China [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 [3]Key Laboratory of Green and High-end Utilization of Salt Lake Resources,Chinese Academy of Sciences,Xining 810008,China

出　　处：《Chinese Journal of Polymer Science》2024年第3期373-387,I0009,共16页高分子科学（英文版）

基　　金：financially supported by the National Key R&D Program of China (Nos.2020YFB1505500 and 2020YFB1505503)。

摘　　要：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：Nafion/Ti_(3)C_(2)T_(x)composite membrane Proton transport Molecular dynamics simulation 

分 类 号：TB383.2[一般工业技术—材料科学与工程]