Effect of Aggregate Structures of Carbon Support on Electrode Reaction Activity in Cathode Catalyst Layer of Polymer Electrolyte Fuel Cells: Reactive Molecular Dynamics Simulation

For the high-active catalyst layer in polymer electrolyte fuel cells, we investigate the effect of Pt nanoparticles’ location (exterior or interior on carbon support) and the size of the interior pore on the Nafion coverage using molecular dynamics simulations. We proposed that the large pores of the aggregate carbon supports give both higher proton conductivity and higher oxygen diffusivity, resulting in higher ORR activity, because of the generation of the non-flexible Nafion cross-linked structure in the large pores.