Influence of the Pt/ionomer/water interface on the oxygen reduction reaction: insights into the micro-three-phase interface.

ABSTRACT: Understanding the Pt/ionomer/water interface structure and its impact on the oxygen reduction reaction (ORR) activity is essential for enhancing catalyst utilization and performance of fuel cells. This study aimed to investigate the influence of sulfonic acid groups on the Pt/ionomer/water interface and the ORR mechanism. By using a combination of DFT, AIMD, and microkinetic simulations, the results showed that when the sulfonic acid group is located at the edge of the Helmholtz plane, it creates an optimal three-phase interface, providing more available active sites, a stronger interfacial electric field, and a more continuous H-bond network. This configuration results in the *OOH dissociation becoming the rate-determining step, demonstrating significantly higher intrinsic ORR activity wi

SUBMITTER: Jiang S 

PROVIDER: S-EPMC11537287 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature