🔋 Second Coordination Shell Engineering Tunes Fe 3d Orbital Occupancy for Enhanced Oxygen Reduction Catalysis

📝 مهندسی پوسته دوم با بور در کاتالیزور Fe-N-C، اشغال اوربیتال Fe 3d را تنظیم کرده و فعالیت ORR و چگالی انرژی باتری Zn-air را بهبود میدهد.

📚 Journal: Advanced Functional Materials #AdvancedFunctionalMaterials
📅 Date: 2026-10-14
🔬 Research Article

💡 Novelty & Significance:
This work pioneers steric pyrazole-borate precursor engineering to precisely tune boron doping in the second coordination shell of Fe─N─C catalysts. The optimized FeN₄B₃/NC achieves exceptional ORR activity (0.92 V half-wave) and zinc-air battery performance. Crucially, it reveals that second-shell boron induces Fe 3d orbital occupancy transitions, weakening *OH binding via Pauli repulsion—establishing an orbital-level design principle for single-atom catalysts.

🔗 10.1002/adfm.79020

🏷 single-atom catalyst · oxygen reduction · second coordination shell · Fe 3d orbital · zinc-air battery