Boron-Doped NiCoCuMoMn High-Entropy Alloys for Enhanced Electrocatalytic Water Splitting: An Experimental and Computational Study.

ABSTRACT: High-entropy alloys offer a versatile platform for electrocatalysis, yet their optimization has so far been dominated by transition-metal compositional tuning. Here, we present the first demonstration of boron doping as a powerful nonmetal strategy to engineer high-entropy alloys for water splitting. Incorporating boron into NiCoCuMoMn HEAs drives a dramatic increase in the BCC phase fraction, refines crystallite sizes from the nanometer to subnanometer scale, and induces lattice distortions that create quasi-vacancy active sites. These unique structural modulations, validated by X-ray diffraction, Raman spectroscopy, and electron microscopy, are corroborated by first-principles calculations, showing that substitutional boron lowers oxygen adsorption energies and accelerates oxygen evoluti

SUBMITTER: Mahdavi H 

PROVIDER: S-EPMC12728800 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature