Revealing a Power-Law Relationship Between Dopant-Metal Distance and Adsorption Free Energy Change for Precise Optimization of ORR on TM 1 N 4 Monoatom Catalysts

Key Points

• The aim is to explore how the distance between dopants and transition metals affects catalytic performance during the oxygen reduction reaction.
• Investigated the distance between dopants and transition metals
• Analyzed electronic structures of active centers
• Assessed catalytic performance for the oxygen reduction reaction
• Identified a power-law relationship between dopant-metal distance and adsorption energy change
• Showed that fine-tuning this distance enhances catalytic activity
• Demonstrated that specific configurations lead to better ORR performance