Randomized trial evaluates bifunctional electrocatalysis of FeN x sites in multilayer graphene, indicating potential for efficient catalytic applications.
Key Points
The research aims to explore the electrocatalytic performance of FeN_x sites in multilayer graphene for oxygen reactions.
Systematic investigation using density functional theory and electrochemical thermodynamic framework.
Comparison of FeN_x embedded in bilayer versus single-layer graphene.
Analysis of electrolyte effects on proton-electron dynamics and energetic pathways.
FeN_4–6 /BLG sites achieved low overpotentials of 0.45–0.50 V for ORR and 0.42–0.55 V for OER.
Strong linear correlation (R² ≈ 0.94) observed between key descriptors like OH* adsorption energy and activity.
Enhanced nitrogen coordination improves Fe–N bonding and electronic structure.