Gas-Surface Interaction Study of Oxygen Molecules on Ionomer Surface in Catalyst Layer
Gas-Surface Interaction Study of Oxygen Molecules on Ionomer Surface in Catalyst Layer
复制标题
催化剂层离聚物表面氧分子的气体-表面相互作用研究
DOI：
10.1149/08008.0197ecst
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Tokumasu Takashi
中科院分区：
文献类型：
--
作者：
Nakauchi Masataka;Mabuchi Takuya;Hori Takuma;Yoshimoto Yuta;Kinefuchi Ikuya;Takeuchi Hideki;Tokumasu Takashi
由于气体分子在离聚物表面上的散射现象对催化剂层中的气体输运起着至关重要的作用，我们采用分子动力学模拟研究了氧分子与离聚物表面之间的气-面相互作用。分析了不同入射条件和水含量下氧分子散射平动能的概率密度函数。能量分布与入射温度有关，与含水量无关。通过对麦克斯韦-玻尔兹曼分布的拟合，研究了平动能的特征温度。这一结果表明，有一个不同的趋势的热适应的离聚物表面取决于散射过程。
We investigated the gas-surface interaction between oxygen molecules and ionomer surface using molecular dynamics simulations because the scattering phenomena of gas molecules on the surface play a crucial role for the gas transport in catalyst layers (CLs). The probability density functions (PDFs) of the translational energy of scattered oxygen molecules was analyzed for a wide range of incident condition and water contents for different scattering process. The energy distributions show the dependence on the incident temperature and independent of water content. The characteristic temperature of translational energy was also investigated by fitting to the Maxwell-Boltzmann distribution. This result suggests that there is a different tendency of the thermal accommodation to the ionomer surface depending on the scattering process.