Investigation of Effect of Platinum Nanoparticle Shape on Oxygen Transport in PEMFC Catalyst Layer Using Molecular Dynamics Simulation

[Image: see text] For the widespread adoption of polymer electrolyte membrane fuel cells, it is compelling to investigate the influence of the Pt nanoparticle shapes on the electrocatalytic activity. In this study, a catalyst layer was modeled by incorporating four types of Pt nanoparticles: tetrahedron, cube, octahedron, and truncated octahedron, to investigate the relationship between the shapes of the nanoparticles and their impact on the oxygen transport properties using molecular dynamics simulations. The results of our study reveal that the free volume, which has a substantial impact on the oxygen transport properties, exhibited higher values in the sequence of the tetrahedron, cube, octahedron, and truncated octahedron model. The difference in free volume following the formation of less dense ionomers was also related to the surface adsorption of Pt nanoparticles. Consequently, this led to an improved facilitation of oxygen transport. To clarify the dependence of the oxygen transport on the shape of the Pt nanoparticles in detail, we analyzed the structural properties of different Pt shapes by dividing the Pt nanoparticle regions into corners, edges, and facets. Examination of the structural properties showed that the structure of the ionomer depended not only on the shape of the Pt nanoparticles but also on the number of corners and edges in the upper and side regions of the Pt nanoparticles.