ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2024
Unraveling Reactivity Origin of Oxygen Reduction at High-Entropy Alloy Electrocatalysts with a Computational and Data-Driven Approach.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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Who cites it
3 citing papers in PubMed.
- From Experiment-Driven to Theory- and Data-Driven: A Computational Paradigm Shift in High-Entropy Electrocatalyst Design.Advanced materials (Deerfield Beach, Fla.) · 2026Review
- Elemental Stability in Mixed Noble and Non-Noble Metal High Entropy Alloy Nanoparticle Electrocatalysts.Chemistry of materials : a publication of the American Chemical Society · 2026Article
- Bifunctional Electrocatalysts with High-Entropy Alloys: Bridging Hydrogen Evolution and Oxygen Reduction.Chemistry of materials : a publication of the American Chemical Society · 2026Review
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
High-entropy alloys (HEAs), characterized as compositionally complex solid solutions with five or more metal elements, have emerged as a novel class of catalytic materials with unique attributes. Because of the remarkable diversity of multielement sites or site ensembles stabilized by configurational entropy, human exploration of the multidimensional design space of HEAs presents a formidable challenge, necessitating an efficient, computational and data-driven strategy over traditional trial-and-error experimentation or physics-based modeling. Leveraging deep learning interatomic potentials for large-scale molecular simulations and pretrained machine learning models of surface reactivity, our approach effectively rationalizes the enhanced activity of a previously synthesized PdCuPtNiCo HEA nanoparticle system for electrochemical oxygen reduction, as corroborated by experimental observations. We contend that this framework deepens our fundamental understanding of the surface reactivity of high-entropy materials and fosters the accelerated development and synthesis of monodisperse HEA nanoparticles as a versatile material platform for catalyzing sustainable chemical and energy transformations.
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Registered trials
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