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AI-accelerated discovery of defect-engineered heteroatom-doped carbon electrocatalysts for electrochemical CO₂ reduction to C₂⁺ products
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DOI：10.1016/j.jcou.2026.103432.png)
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Abstract
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• Screened 8000 N,S,P-doped defect-rich carbon catalysts via DFT. • Ensemble ML achieves R² = 0.8760 ± 0.0274 for FE prediction. • *COCO adsorption energy emerges as key C–C coupling descriptor. • Optimal design: 7.3 at% heteroatoms, 4.6% defects, 0.61 eV barrier. • Predicted C₂⁺ FE 89.5 ± 1.7% with 51.4% lower CO₂ footprint than thermal.
Keywords:
Density functional theory
Microkinetic modeling
C-C coupling mechanism
Stone-Wales defects
Defect engineering
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