Phosphorus-Driven Electron Delocalization on Edge-Type FeN₄ Active Sites for Oxygen Reduction in Acid Medium

Precise tuning of the chemical environment of neighboring atomic FeN4 sites is extremely important for optimizing Fe–N–C catalysts to produce the fast oxygen reduction reaction (ORR) kinetics both in acidic and alkaline media, but it is actually very challenging. Heteroatoms could affect the metal charge of the active center through long-range electron delocalization; however, there are a few studies on it. Herein, density functional theory...