{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["17(38)"],"submitter":["Wang S"],"pubmed_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"],"journal":["ACS applied materials & interfaces"],"pagination":["53587-53599"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12464898"],"repository":["biostudies-literature"],"pubmed_title":["Descriptor-Guided Design of Mo-Doped FeCoNiCu High-Entropy Alloy Electrocatalysts Surpassing Pt for Alkaline Hydrogen Evolution."],"pmcid":["PMC12464898"],"pubmed_authors":["Huo W","Wang S","Fang F","Abdellatief M","Camargo PHC","Yan H"],"additional_accession":[]},"is_claimable":false,"name":"Descriptor-Guided Design of Mo-Doped FeCoNiCu High-Entropy Alloy Electrocatalysts Surpassing Pt for Alkaline Hydrogen Evolution.","description":"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","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Sep","modification":"2026-06-03T21:06:07.495Z","creation":"2026-05-30T03:07:13.161Z"},"accession":"S-EPMC12464898","cross_references":{"pubmed":["40932374"],"doi":["10.1021/acsami.5c13488"]}}