Harnessing machine learning for high-entropy alloy catalysis: a focus on adsorption energy prediction

npj Computational Materials, Год журнала: 2025, Номер 11(1)

Опубликована: Апрель 4, 2025

Язык: Английский

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Molecule activation enabled by Mo dopants in nanoporous multi-component CuPd-based alloys for enhanced nitrophenol reduction reaction

Separation and Purification Technology, Год журнала: 2024, Номер 357, С. 130198 - 130198

Опубликована: Окт. 20, 2024

Язык: Английский

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Active Learning‐Driven Discovery of Sub‐2 Nm High‐Entropy Nanocatalysts for Alkaline Water Splitting

Advanced Functional Materials, Год журнала: 2025, Номер unknown

Опубликована: Март 16, 2025

Abstract High‐entropy nanoparticles (HENPs) present a vast opportunity for the development of advanced electrocatalysts. The optimization their chemical compositions, including careful selection and combination elements, is critical to tailoring HENPs specific catalytic processes. To reduce extensive experimental effort involved in composition optimization, active learning techniques can be utilized predict suggest materials with enhanced electrocatalytic activity. In this study, sub‐2 nm high‐entropy catalysts incorporating eight transition metal elements are developed through an workflow aimed at identifying optimal compositions. Using initial data, approach successfully guided discovery new octonary HENP catalyst state‐of‐the‐art performance hydrogen evolution reaction (HER). Catalyst improved within prediction uncertainty machine model. For oxygen (OER), however, model demonstrated limited predictive accuracy, leading assessment workflow's boundaries. These findings underscore how integration curated data accelerate electrocatalyst discovery, while also highlighting areas further refinement.

Язык: Английский

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Descriptor-driven design of carbon nitride for visible light photocatalysis

Green Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Guided by d/p-band centers and effective mass descriptors, defect-engineered CN photocatalysts achieved a 6.7-fold increase in HER 24.1-fold boost H 2 O generation, showing strong potential for practical energy applications.

Язык: Английский

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Engineering Local Coordination and Electronic Structures of Dual-Atom Catalysts

ACS Nano, Год журнала: 2025, Номер unknown

Опубликована: Май 1, 2025

Heterogeneous dual-atom catalysts (DACs), defined by atomically precise and isolated metal pairs on solid supports, have garnered significant interest in advancing catalytic processes technologies aimed at achieving sustainable energy chemical production. DACs present board opportunities for atomic-level structural property engineering to enhance performance, which can effectively address the limitations of single-atom catalysts, including restricted active sites, spatial constraints, typically positive charge nature supported single species. Despite rapid progress this field, intricate relationship between local atomic environments behavior dual-metal sites remains insufficiently understood. This review highlights recent major challenges field. We begin discussing modulation coordination electronic structures its impact performance. Through specific case studies, we demonstrate importance optimizing entire ensemble achieve efficient, selective, stable performance both model industrially relevant reactions. Additionally, also outline future research directions, emphasizing synthesis, characterization, practical applications, aiming fully unlock potential these advanced catalysts.

Язык: Английский

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Petal-like high-entropy metal-organic framework grown on nickel foam as a bifunctional electrocatalyst for efficient overall water splitting

Journal of Colloid and Interface Science, Год журнала: 2025, Номер 696, С. 137903 - 137903

Опубликована: Май 15, 2025

Язык: Английский

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Recent advances in high entropy alloys for electrochemical water splitting: Materials, synthesis, and applications

Journal of Industrial and Engineering Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Май 1, 2025

Язык: Английский

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Advanced High‒Entropy Materials for High‒Quality Energy Storage and Conversion

Energy storage materials, Год журнала: 2024, Номер unknown, С. 103954 - 103954

Опубликована: Дек. 1, 2024

Язык: Английский

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