🔋 Atomistic Simulations Facilitating the Synthesis of the Desired Fe–Cu–N–C Dual-Atomic Site for Acidic Oxygen Reduction in Fuel Cells

📝 شبیه‌سازی اتمی و XAS نشان می‌دهد سایت دواتمی N4 Fe-Cu-N-C برای ORR اسیدی فعال‌تر و پایدارتر از Fe-N-C است و تخریب را کاهش می‌دهد.

📚 Journal: ACS Nano #ACSNano
📅 Date: 2026-10-06
🔬 Research Article

💡 Novelty & Significance:
This study identifies N4-coordinated Fe–Cu dual-atom sites as optimal for acidic oxygen reduction, revealing that metal-vacant N–C ligands are key to synthesizing them. The Fe–Cu bond enhances durability by suppressing Fe redox, carbon corrosion, and demetalation. This rational design strategy enables precise control over dual-atom coordination environments, advancing stable, low-cost fuel cells.

🔗 10.1021/acsnano.6c06911

🏷 Fe-Cu-N-C catalyst · dual-atom site · oxygen reduction · PEM fuel cell · DFT