Data–knowledge dual-driven design of a lattice-strain-controlled L10-PtNiCoFeMnCrGa/CNT multifunctional catalyst

Abstract

Low-cost, high-activity multifunctional Pt electrocatalysts remain elusive. Under the guidance of a data–knowledge dual-driven approach, Ni, Co, Fe (X), Mn, Cr (Y), and Ga (Z) are quickly determined in a PtXYZ high-entropy alloy system. Ga doping significantly enhances its order at 873 K, while its unit cell undergoes a notable anisotropic lattice strain. Precise Ga doping enables Pt₄₀Ni₉Co₇Fe₁₀Mn₈Cr₁₂Ga₁₄/CNT to achieve trifunctional catalysis with an HER overpotential of 13.6 mV, an OER overpotential of 260 mV, an ORR half-wave potential of 0.94 V, and a bifunctional oxygen potential difference of 0.552 V. In actual devices, it achieves 1 A cm⁻² at 2.43 V (stability for 236 h) in overall water splitting, and peak power densities of 123.88 mW cm⁻² (for 260 h) and 149.58 mW cm⁻² are reached in aqueous/flexible rechargeable zinc–air batteries, respectively. Density functional theory calculations reveal that Ga doping precisely modulates lattice constants and the d-band center, thereby tailoring intermediate adsorption energetics. This design strategy offers a fresh route to high-performance multifunctional PtXYZ high-entropy alloy catalysts.