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.

From oxide to proton conduction: A quantum-chemical perspective on the versatility of Sr2Fe1.5Mo0.5O6−δ-based materials / MUNOZ GARCIA, ANA BELEN; Pavone, Michele. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - 116:21(2016), pp. 1501-1506. [10.1002/qua.25170]

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

MUNOZ GARCIA, ANA BELEN;PAVONE, MICHELE
2016

Abstract

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.
2016
From oxide to proton conduction: A quantum-chemical perspective on the versatility of Sr2Fe1.5Mo0.5O6−δ-based materials / MUNOZ GARCIA, ANA BELEN; Pavone, Michele. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - 116:21(2016), pp. 1501-1506. [10.1002/qua.25170]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/651319
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