ArticleNature communications2025
Electronic descriptors for designing high-entropy alloy electrocatalysts by leveraging local chemical environments.
Article in Nature communications, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Multicomponent Nitride/High-Entropy Alloy Heterostructures as Highly Active and Stable Electrocatalysts for Ampere-Level Water Oxidation.Nano-micro letters · 2026Article
- From Experiment-Driven to Theory- and Data-Driven: A Computational Paradigm Shift in High-Entropy Electrocatalyst Design.Advanced materials (Deerfield Beach, Fla.) · 2026Review
- Facile Formation of Oxygen-Vacancy Gradient Enables In Situ Uniform Prelithiation in Vanadium Oxide Thin-Film Batteries.Angewandte Chemie (International ed. in English) · 2026Article
- Data-driven structural angle mining elucidates hidden design rules for hydrogen evolution single-atom electrocatalysts.Chemical science · 2026Article
- Orientation-Entropy-Mediated Derivative Cu Sites for Selective COAngewandte Chemie (International ed. in English) · 2026Article
- High-Entropy Alloy Nanocrystals: From Synthesis to Characterization and Catalytic Application.Chemical reviews · 2026Review
- Revisiting necessity of high-entropy electrocatalysts.Nature communications · 2026Article
- The Remarkable Rise in High-Entropy Catalysts: A New Paradigm for Sustainable Hydrogen Production.Nanomaterials (Basel, Switzerland) · 2026Review
- Modulating coordinate site occupancy in high-entropy spinel electrocatalysts.Nature communications · 2026Article
- Bringing Order to Chaos in High-Entropy Electrocatalysts.ACS energy letters · 2026Review
- Titanium-induced phase changes and tribological behavior in cantor-based high entropy alloys.Scientific reports · 2026Article
- Hierarchical Embedded Sphere Model: An Interpretable ML-Guided Multiscale Descriptor Engineering Decodes OER Activity on TM@MOAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Electronegativity and entropy design of layered oxides for sodium-ion batteries.Nature communications · 2026Article
- Machine learning approaches for electrocatalyst design in water splitting: a review for green hydrogen production.Frontiers in chemistry · 2026Review
- Latest Advancements and Mechanistic Insights into High-Entropy Alloys: Design, Properties and Applications.Materials (Basel, Switzerland) · 2025Review
- High entropy alloys for advanced electrocatalysis with computational insights and multidisciplinary design strategies.iScience · 2025Review
- Cluster expansion-accelerated exploration of the surface structure properties of a PdPtAg ternary alloy for the oxygen reduction reaction across the compositional space.RSC advances · 2025Article
- Electronic descriptors for designing high-entropy alloy electrocatalysts by leveraging local chemical environments.Nature communications · 2025Article
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4 authors.
Funding
Abstract
High-entropy alloys (HEAs) present a vast compositional space for fine-tuning electrocatalytic activities, leveraging millions of distinct active sites on the surface. However, the intricate local chemical environment poses challenges to the rational and efficient design of HEA electrocatalysts with high reactivity. Here, focusing on noble-metal HEAs for oxygen reduction reactions, we propose a straightforward yet effective descriptor for quantitively determining the local reactivities of HEAs. This descriptor is based on a linear combination of the intrinsic d-band filling of the active center and the neighborhood electronegativity. Our model offers an accurate and robust description of the binding strengths of intermediates with different adsorption configurations on HEAs, supported by external density functional theory calculations. Importantly, the local environmental electronegativity of the HEA surface is strongly related to the d-band profile of the center atom(s) embedded within. Finally, we establish a library of activity maps for HEAs encompassing nine noble-metal elements, suggesting that Pd-rich and Ir-rich alloys, such as Pd-Ag, Ir-Pt, Ir-Au compositions, hold promise as potential candidates for optimal electrocatalysts.
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