Effect of aggregate structures of carbon supports on electrode reaction activity in cathode catalyst layers of polymer electrolyte fuel cells: reactive molecular dynamics simulation

Abstract For the high-active catalyst layer in polymer electrolyte fuel cells, we investigated the effect of the location of Pt nanoparticles (exterior or interior on the carbon supports) and the size of the interior pores on the Nafion coverage by 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 oxygen reduction reaction activity, because of the generation of the non-flexible Nafion cross-linked structure in the large pores.