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 – High-performance Computing Unit (CECC-HCU)

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.
LaMn_0.25Co_0.75O₃ exhibits ORR/OER overpotentials of 0.65 V/0.53 V as a bifunctional electrocatalyst.
The Co-terminated LaMn_0.25Co_0.75O₃ 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.

Read this research article: https://onlinelibrary.wiley.com/doi/10.1002/adts.202301235