Rational Design of Carbon‐Based Electrocatalysts for H₂O₂ Production by Machine Learning and Structural Engineering

Advanced Energy Materials, Journal Year: 2025, Volume and Issue: unknown

Published: April 17, 2025

Abstract Electrochemical synthesis of hydrogen peroxide (H 2 O ) via two‐electron oxygen reduction reaction (2e − ORR) represents an economically viable alternative to conventional anthraquinone processes. While noble metal catalysts have dominated this field, carbon‐based materials are emerging as promising alternatives due their low cost, abundant reserves, and tunable properties. This mini‐review summarizes recent advances in computational methods, particularly the integration density functional theory (DFT) with machine learning (ML), accelerate rational design electrocatalysts by enabling rapid screening structure‐training predictions. Meanwhile, optimization strategies systematically investigated, focusing on four key aspects: atomic‐level heterochromatic doping, defect engineering, microenvironment control, morphological design. Despite significant progress achieving high selectivity activity, challenges remain scaling these for industrial applications. Moving H will require multidisciplinary efforts combining advanced situ characterization techniques, modeling, process engineering develop robust suitable diverse operating conditions.

Language: Английский

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Surface reconstruction in LaOOH/Fe3O4 heterostructure for boosting alkaline oxygen evolution reaction at high current density

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 133340 - 133340

Published: May 1, 2025

Language: Английский

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Magnetically Tuned Spintronic Interfaces in Electrocatalysis: Advanced Mechanistic Understanding, Reactivity Kinetics and Challenges

Nano Energy, Journal Year: 2025, Volume and Issue: unknown, P. 111134 - 111134

Published: May 1, 2025

Language: Английский

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Controllable Synthesis of Metallenes and their Role in Electrocatalysis for Sustainable Energy

Materials Today Energy, Journal Year: 2025, Volume and Issue: unknown, P. 101920 - 101920

Published: May 1, 2025

Language: Английский

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