质子交换膜燃料电池SPEEK聚合物电解质中离子动力学的分子动力学模拟
Molecular dynamics simulation of ion dynamics within SPEEK polymer electrolyte of PEM Fuel Cells
AI总结：
本研究通过分子动力学模拟与密度泛函理论，探究PEMFC中质子输运特性，发现无水SEEK电解质结合Pd₃Ag电极可提升质子电导率，为新型低成本PEMFC组件设计提供依据。
摘要：
本研究通过使用Materials-Studio软件构建质子离子与聚合物电解质燃料电池（PEMFC）电极及电解质的分子间对关联函数模型，再应用分子动力学模拟，对质子输运特性展开研究。借助密度泛函理论得到了新型电极设计的稳定结构。当假设聚合物电解质为无水状态时，质子输运效率会提升。对质子配位数的分析表明，在磺酸醚酯酮（SEEK）电解质中，氧原子区域的质子数量多于硫原子区域。与不考虑电极相互作用的情况相比，纳入电极的相互作用效应后质子电导率数值有所升高。在333 K的温度下，考虑电极相互作用和不考虑时的离子电导率数值分别为$7.69 \times 10^{5} \hspace{1mm}\mathrm{S \hspace{1mm}cm^{-1}}$和$4.28 \times 10^{5} \hspace{1mm}\mathrm{S \hspace{1mm}cm^{-1}}$。氢键网络是质子通过氢键形成与断裂过程实现输运的路径。径向分布函数（$g(r)$）计算中的最高峰数值落在氢键形成区域内。因此，以Pd$_{3}$Ag作为电极、未水合的SEEK作为电解质的组合，可构成新型设计PEMFC的高性价比组件。
英文摘要：
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying molecular dynamics simulation. A stable structure of the novel electrode design is obtained using density functional theory. When the polymer electrolyte is assumed as anhydrous, the efficiency of the proton transport increases. Analysis of the proton coordination numbers shows that more protons are found in the region of oxygen than sulfur atoms of the Sulfonic acid Ether Ester Ketone~(SEEK) electrolyte. The proton conductivity values are increased with including interaction effects from electrode compared to without. At a temperature of 333 K, these values of ion conductivity are $7.69 \times 10^{5} \hspace{1mm}\mathrm{S \hspace{1mm}cm^{-1}}$ and $4.28 \times 10^{5} \hspace{1mm}\mathrm{S \hspace{1mm}cm^{-1}}$, respectively, with and without. The network of the hydrogen bond is the path to transport of protons via the processes of hydrogen bond creating and breaking. The values of highest peaks in the radial distribution function ($g(r)$) calculations appear to fall in the hydrogen bond formation region. Thus, it looks that a combination of Pd$\rm_{3}$Ag as an electrode and unhydrated SEEK as an electrolyte could make up for a cost effective components of new design PEMFC.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
