Research highlight: First-Principles Investigations on Effects of B-site Substitution (B = Mn, Fe, and Co) on La-based Perovskite Oxides as Bifunctional Electrocatalysts for Rechargeable Metal-Air Batteries

This work studied the effects of B-site substitution (B = Mn, Fe, and Co) on La-based perovskite oxides (LaBO3) during oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) using density functional theory (DFT) and computational hydrogen electrode (CHE) model.

  • The substitution of Mn and Co induced εd values close to the Fermi level, promoting the electron transfer between transition metal and oxygen intermediate.
  • LaMn0.25Co0.75O3 exhibits ORR/OER overpotentials of 0.65 V/0.53 V as a bifunctional electrocatalyst.
  • The Co-terminated LaMn0.25Co0.75O3 shows bifunctional activity higher than Mn/Co termination, indicating that Co is an active site for OER and Mn is a promoter for improved ORR activity.

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