High-Entropy Perovskite Air Electrodes: Combined DFT–AIMD and Experimental Insights into Reversible Oxygen Evolution Reaction/Oxygen Reduction Reaction Activity
Younes Ait Bella, Abdelali El Omrani, Macmillan Chanda, Houda Karibe, Said Sair, Mohamed Naji, Abdessamad Faik, H. Ait Ousaleh
原始摘要（英文原文）· Original abstract
adsorption calculations identified Co sites as the most catalytically active, with adsorption energies of -1.98 and -1.65 eV for Fe- and Cu-doped materials, respectively. Together, these insights highlight the critical role of configurational entropy in fine-tuning electronic structure, defect formation, and oxygen transport for high-performance bifunctional electrodes.