燃料电池催化层纳微米结构模拟研究进展

Modeling research progress of nano/micro pore structures in PEMFC catalyst layers

质子交换膜燃料电池(PEMFC)催化层内部含有复杂的纳微米尺度的孔结构,对电化学反应及各种传递过程的发生和电池的宏观性能有着显著影响,是当前研究的重点和难点。基于大分子团的纳微米尺度模型能够用于PEMFC中多组份功能材料制备过程相关的结构分析和数值解析,可有效分析工艺过程对催化层微观结构的影响,以期从微观模型入手,解决诸如理论最优铂担载量、最优Nafion或PTFE含量,以及碳腐蚀机理等问题,为燃料电池跨尺度、多物理场耦合过程的模型建立打下良好的基础。

The catalyst layer （CL） of proton exchange membrane fuel cell （PEMFC） involves various particles and pores at micro-or even nano-scales,having an important effect on the mass and heat transport and macroscopic performance,becoming the focus and difficulty of recent researches.The proposed nano/micro-scale model based on coarse-grained molecular dynamics can be applied into the structural analysis and numerical simulation during the preparation of multi-components functional material in PEMFC and analyze the effects of the fabrication process on micro-structure of the catalyst layer.Based on the model,some basic problems is expected to be solved,such as the optimized Pt loading,the best concentration of Nafion or PTFE,and the mechanism of carbon corrosion,laying a strong foundation for the multi-scale and multi-physics field coupling modeling in PEMFC.