Descriptor-Guided Design of Mo-Doped FeCoNiCu High-Entropy Alloy Electrocatalysts Surpassing Pt for Alkaline Hydrogen Evolution.

ABSTRACT: High-entropy alloys (HEAs) offer an immense compositional playground for electrocatalyst discovery. Yet, the rational navigation of this space remains elusive. Here, we introduce a multidescriptor screening strategy combining density functional theory (DFT) calculations and data analytics based on critical parameters including d-band position, water dissociation energetics, hydrogen adsorption free energies, lattice stability, and corrosion resistance. This methodology systematically evaluates FeCoNiCu-based HEAs doped with transition metals (Ti, V, Cr, Zr, Nb, Mo, and W), identifying Mo as the optimal dopant due to its ideal balance between a low water dissociation barrier (0.41 eV) and near-thermoneutral hydrogen adsorption energies at Fe-Co-Ni hollow sites. Guided by computational predi

SUBMITTER: Wang S 

PROVIDER: S-EPMC12464898 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature