Zhang Chanyu, Hu Kadi, Liu Xuerui, Qu Yixin, Luo Liang, Sun Xiaoming, Zhuang Zhongbin, Li Hui
Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.
State Key Lab of Organic-Inorganic Composites, Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.
Langmuir. 2024 Jul 16. doi: 10.1021/acs.langmuir.4c01097.
By combining molecular simulations and experimental measurements, the effect of the Nafion content on the performance of proton-exchange membrane fuel cells (PEMFCs) is explained from the perspective of the triple-phase boundary (TPB). The evaporation process of Nafion solvent is simulated on a triple-phase model to mimic the formation of the TPB, and the influence of the Nafion content on the TPB structure is investigated. When the Nafion content is 1.415 mg/m, the coverages of Nafion on both Pt particles and the carbon carrier are saturated at 42.1% and 32.7%, respectively. With the increase of Nafion content, the amount of water molecules around Pt particles is increased, and the surrounding O content is decreased. The experimental PEMFC performance has confirmed such simulation results, which demonstrates a trend of enhancing first and then weakening with the increase of Nafion content and reaches a maximum with the Nafion content of 2.96 mg/m. Therefore, the correlation between the structure of the TPB and the cell's efficiency has been established at a molecular level, enabling enhancements in the design of the TPB morphology and an increase in PEMFC efficiency.
通过结合分子模拟和实验测量，从三相边界（TPB）的角度解释了Nafion含量对质子交换膜燃料电池（PEMFC）性能的影响。在三相模型上模拟了Nafion溶剂的蒸发过程，以模拟TPB的形成，并研究了Nafion含量对TPB结构的影响。当Nafion含量为1.415 mg/m时，Nafion在Pt颗粒和碳载体上的覆盖率分别达到42.1%和32.7%饱和。随着Nafion含量的增加，Pt颗粒周围的水分子数量增加，周围的O含量降低。PEMFC的实验性能证实了这样的模拟结果，即随着Nafion含量的增加呈现先增强后减弱的趋势，并在Nafion含量为2.96 mg/m时达到最大值。因此，在分子水平上建立了TPB结构与电池效率之间的相关性，有助于改进TPB形态设计并提高PEMFC效率。
