Data-Driven PtFeCoNiMnCr High-Entropy Alloy Nanoparticles as Bifunctional Oxygen Catalysts for Zinc–Air Batteries

High-entropy alloys (HEAs) with a high degree of order offer the advantages of high catalytic activity and high stability as electrocatalysts for zinc–air batteries. In this paper, based on three factors of ordering degree, intrinsic activity, and stability, suitable doping elements are screened by a data-driven approach. Atomic radius serves as a kinetic parameter to control structural ordering, while electronegativity and enthalpy of mixing are used as parameters to regulate electronic structure and evaluate reaction spontaneity. Therefore, two elements, Mn and Cr, are selected to form a six-membered high-entropy alloy with PtFeCoNi. The L 10 -type ordered structure formed after hydrogen–argon sintering at 600 °C exhibits high catalytic activity in electrocatalytic tests OER/ORR, with an OER overpotential as low as 245 mV and an ORR half-wave potential as high as 0.944 V. In addition, when assembled into a zinc–air battery, the catalyst delivers an open-circuit potential of 1.46 V, a power density as high as 127.18 mW·cm –2, and stable cycling for 160 h without significant current decay during cyclic charging and discharging.