Tunable electronic structures and oxygen electrocatalytic mechanisms in Fe-N-C catalysts doped with B, P, S, and O heteroatoms

Release time:2025-07-14 Hits:

Key Words:REDUCTION REACTION; ACTIVE-SITES; GRAPHENE

Abstract:The oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) are pivotal processes for the operation of metal-air batteries, directly impacting their efficiency and performance. The coordination environment of M-N-C catalysts play a crucial role in defining the structure-activity relationship and electrocatalytic behavior of these materials. This study investigates the bifunctional (ORR/OER) activity of Fe-N-C catalysts doped with heteroatoms (B, P, S) and their oxidized forms using density functional theory (DFT). Analysis of electron distribution within these doped Fe-N-C catalysts reveal that heteroatom incorporation induces electron modulation, enhancing the electrocatalytic activity of the nanomaterials. The findings indicate that the presence of oxygen in the doped structures significantly boosts catalytic performance, with oxidized phosphorus doped Fe-N-C catalyst supported on graphene (FeN4PO-G) displaying the highest bifunctional activity. This work sheds light on the synergistic effects of non-metal and transition metal doping on the ORR and OER mechanisms in graphene-based electrocatalysts, providing a foundation for the rational design of advanced, high-performance catalysts.

Volume:689

Issue:

Translation or Not:no