First-principles studies of oxygen ion migration behavior for different valence B-site ion doped SrFeO3−δ ceramic membranes

Density functional theory calculations were performed to investigate the structural, electronic, and oxygen ion migration properties of B-site ion doped SrFeO3-δ perovskite (B = Al, Zr, Nb, and W) materials, which were used as oxygen transport membranes (OTMs) for pure oxygen output and catalytic reactions. The results of our calculations indicate that the Fe-O bond length increased and the M-O bond length decreased with the doping of Zr, Nb, and W. And the doping of Al caused the valence state of Fe ions to increase. The states near the Fermi level were mainly contributed by Fe atoms and O atoms. The strength of the Fe-O bond gradually weakened with the increase in the valence of the doped ions. Through studying the oxygen vacancy defect and the mechanism of oxygen ion migration, it was found that the doping of Al promoted the migration of oxygen ions, while the doping of Zr, Nb, and W limited the migration of oxygen ions. This study provides important insights into the behavior of oxygen ion migration in doped SrFeO3-δ perovskite materials.