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首页> 外文期刊>Electrocatalysis >Molecular Modeling of Hydronium Ion and Water Distribution in Water-Filled Pt Nanochannels with Corrugated Walls
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Molecular Modeling of Hydronium Ion and Water Distribution in Water-Filled Pt Nanochannels with Corrugated Walls

机译:波纹壁充水Pt纳米通道中水合氢离子和水分布的分子模拟

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摘要

Classical molecular dynamics was employed to study the impact of nanoconfinement and surface nanostruc-ture on electrostatic phenomena and transport properties in catalyst layer pores of polymer electrolyte fuel cells. The porous structure of an ionomer-free ultrathin catalyst layer was represented by a water-filled nanochannel with corrugated and negatively charged Pt walls. The equilibrium hydronium ion distribution in the channel was used to assess local reaction conditions. We rationalized the effects of nanostructuring and metal surface charge on the electrostatic effectiveness factor of the channel. Furthermore, we investigated the water dynamics in the nanochannel, calculating the self-diffusion coefficients of surface and bulk-like water.
机译:利用经典分子动力学研究了纳米约束和表面纳米结构对聚合物电解质燃料电池催化剂层孔中静电现象和传输性能的影响。无离聚物的超薄催化剂层的多孔结构以具有波纹状且带负电的Pt壁的充水纳米通道为代表。通道中平衡水合氢离子分布用于评估局部反应条件。我们合理化了纳米结构和金属表面电荷对通道静电效率因子的影响。此外,我们研究了纳米通道中的水动力学,计算了表面和块状水的自扩散系数。

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