for Oxygen Reduction Reactions

First principles DFT studies are performed to determine the mechanism and catalytic activity of oxygen reduction on rhombohedral (R3C) BiFeO₃ surfaces with low index surface terminations at the solid/gas interface. The results show that the (111) surface termination is most favorable energetically for the chemisorption and dissociation of O₂ molecules. Furthermore chemisoption on Fe-O terminated sites is observed to be more favorable to adsoption than Bi-O terminated positions due to the greater number of partially filled valence states in Fe vs Bi.