Tailored Pt electrocatalysts harbor great potential to enhance the catalytic mass activity for the oxygen reduction reaction (ORR) in fuel cells. Due to elaborate experimental synthesis and innumerable variations of nanostructures, computational high-throughput screening may highly promote the search for promising electrocatalysts. In our present work, we computationally screen through a plethora of distinct Pt nanostructures where an optimization algorithm tweaks the fine adjustment on the atomic-scale. Precise characterization of tailored electrocatalysts within feasible timescales is the critical step in high-throughput screenings. To this end, we employ our recently developed model which rapidly predicts the catalytic mass activities of the screened nanostructures in absolute units of A/mgPt. Our study reveals nanostructures with high mass activities up to 3.86 A/mgPt. To further support experimental synthesis, we analyze the size dependence of the nanostructures on the catalytic mass activity. Summing up, our work comprises the crucial steps from screening and characterization to size dependence of tailored Pt electrocatalysts aiming at experimental and theoretical collaboration in nanoparticle synthesis.      «

Tailored Pt electrocatalysts harbor great potential to enhance the catalytic mass activity for the oxygen reduction reaction (ORR) in fuel cells. Due to elaborate experimental synthesis and innumerable variations of nanostructures, computational high-throughput screening may highly promote the search for promising electrocatalysts. In our present work, we computationally screen through a plethora of distinct Pt nanostructures where an optimization algorithm tweaks the fine adjustment on the atom...     »