From oxide to proton conduction: A quantum-chemical perspective on the versatility of Sr2Fe1.5Mo0.5O6−δ-based materials

Sr2Fe1.5Mo0.5O6-delta (SFMO) is a promising electrode material for solid oxide electrochemical cells. This perspective highlights the role of first-principles investigations in unveiling SFMO structural, electronic, and defect properties. In particular, DFT+U provides a reliable and convenient tool for extensive studies on strongly correlated transition-metal oxides, as SFMO and related systems. The SFMO excellent performances are ascribed to a mixed oxide ion-electron conductor character. Crucial features are the easy formation of oxygen vacancies and the low oxide migration barrier heights. Aliovalent doping with K+ enables convenient hydration and effective proton transport in bulk SFMO. This opens a route toward new promising triple-conductor oxides. Besides discussion of specific SFMO applications, our results help to uncover general perovskite-oxide features and new design principles for oxide- and proton-conducting solid oxide fuel cell electrodes