在质子交换膜燃料电池中Pt单原子催化剂的三相接口上运输氧气
Jiabin You1, Huiyuan Li1, Xiaojing Cheng1
1Institute of Fuel Cells, School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China.
ACS applied materials & interfaces
|February 2, 2026
概括
优化燃料电池催化剂层 (CLs) 需要了解氧气运输. 分子动力学模拟显示,离子体水化水平显著影响氧气扩散到单原子催化剂 (Pt SAC),在λ=11时具有最小阻力.
科学领域:
- 电化学和材料科学 材料科学
- 催化和纳米技术的发展
背景情况:
- 燃料电池催化剂中高 (Pt) 负载是广泛采用的主要障碍.
- 单原子催化剂 (Pt SACs) 提供高原子效率,但由于质量传输问题,在催化剂层 (CLs) 中面临性能限制.
- 了解在三相接口上的纳米级氧气运输对于提高Pt SAC性能至关重要.
研究的目的:
- 在燃料电池催化剂层内的单原子催化剂-离子体-气体接口上研究纳米级氧气运输机制.
- 阐明离子体水化水平对氧气扩散通路和阻力的影响.
- 为设计具有超低Pt负载的先进催化剂层提供指导.
主要方法:
- 利用分子动力学模拟来分析纳米规模的氧气运输.
- 专注于催化剂层中的三相接口,特别是涉及Pt SAC,离子体 (PFSA) 和气体.
- 研究了不同水分水平 (λ) 对离子体结构和氧气扩散的影响.
主要成果:
- 密集的离子体层 (<1 nm) 显著有助于氧气抵抗.
- Pt SACs位于离子体内空隙和接口区域附近.
- 氧气输送阻力表现出对水合的非单调依赖,在λ=11时达到最低,表明氧气扩散的最佳通道.
- 界面区域和倾斜的分子方向促进了Pt SACs周围的氧气扩散.
结论:
- 离子体的水分水平是决定氧气输送效率到Pt SACs的一个关键因素.
- 最佳的离子体水分 (λ = 11) 促进了氧气扩散,最大限度地降低了运输阻力.
- 现有的批量透理论不足以描述基于Pt SAC的CL在全水化范围内的氧气运输.
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