Integrated learning-assisted design of metal–nitrogen–carbon single-atom catalysts: electronegativity regulates the coupling rules of interfacial valence electrons

Chemical Science 2026 Open access

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Authors: Hang Zhang, Zishan Luo, Xi Sun, Yuhang Zhou, Wenhao Yan, Jiawei Li, Tao Zhang, Hong Cui, Weizhi Tian, Rong Feng, Hongkuan Yuan
DOI: 10.1039/d6sc00422a
Cited by: 4
References: 60

Abstract

) enhances the model's predictive accuracy by approximately 17%. The electronegativity-regulated interfacial valence electron coupling rules established in this study successfully unravels the "structure-activity relationship black box" challenge of SAC catalysts, providing a quantifiable and transferable approach for the design of high-performance SACs.

Fields of Study & Subjects

Electrocatalysts for Energy Conversion Ammonia Synthesis and Nitrogen Reduction Machine Learning in Materials Science

Publication details

Journal / source
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Volume
17
Issue
23
Pages
11612–11626
Publication date
1 January 2026
Language
EN