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

Key Points

• To establish electronegativity-regulated valence-electron matching rules for single-atom catalysts.
• Integrated DFT with ensemble learning techniques.
• Investigated the coupling rules of valence electrons in M-NnCm-GN SACs.
• Analyzed how electronegativity affects adsorption energy.
• Identified 10/11-electron coupling as crucial for controlling adsorption energy.
• Provided insights for optimizing NRR and OER catalyst design.