Fast identification of optimal pure platinum nanoparticle shapes and sizes for efficient oxygen electroreduction

Recent advances in experimental synthesis of nanostructures have shown that the interplay between nanoparticle shapes and sizes is crucial to achieve catalysts with high mass activity toward oxygen electroreduction. This is particularly important for proton-exchange membrane fuel cells (PEMFCs), in which expensive and scarce Pt electrocatalysts are used. In this work, we propose a theoretical approach for oxygen electroreduction on PEMFCs to identify not only the size of optimal nanoparticles, but also their shapes. Remarkably, high mass activities up to 4.28 A mg_Pt^-1 are predicted for rod-like nanostructures. Furthermore, we examine nanostructure size effects to guide chemical routes for experimental synthesis of the identified electrocatalysts. Our fast theoretical evaluation of thousands of different nanostructures aids in the search for active catalysts, as substantially enhanced mass activities over commercial Pt/C are predicted for pure Pt electrocatalysts, thus unveiling great potential to reduce the Pt loading in PEMFCs.