Unveiling the Critical Role of Strain-Induced Local Structure Changes in Co-N 4 Single-Atom Catalysts for Enhanced Oxygen Reduction and Evolution Reactions

Key Points

• The aim is to investigate how strain-induced local structure changes in Co-N4 single-atom catalysts affect oxygen reduction and evolution reactions.
• Conducted density functional theory (DFT) calculations to analyze catalyst performance.
• Examined the relationship between structural changes and catalytic activity in Co-N4 catalysts.
• Evaluated the impact of strain on the local structure of the catalysts.
• Identified critical local structure changes in Co-N4 under strain that improve catalytic activity.
• Demonstrated enhanced performance for both oxygen reduction and evolution reactions with optimized structure.
• Confirmed that strain plays a pivotal role in the efficiency of bifunctional catalysts.