DFT investigation on SmCoO3-based mixed ionic-electronic conductor

Shen, Pei Jun; Xu, Liang; Wang, Hai Hai; Ding, Wei

doi:10.1016/j.solidstatesciences.2010.10.016

Cited by 2 publications

(1 citation statement)

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“…12 Later, the non-linear diffusion path was confirmed with semi-empirical quantum-chemical methods. 13 Recently, first-principles calculations [14][15][16][17][18][19][20] allowed us to investigate also the effects of the charge redistribution in the initial and transition states, and were extended to double perovskites, layered materials, as summarized in ref. 21. However, the interplay between factors that govern favorable characteristics of perovskites is extraordinarily complex and essentially unexplored.…”

Section: Introductionmentioning

confidence: 99%

Formation and migration of oxygen vacancies in La_1−xSr_xCo_1−yFe_yO_3−δperovskites: insight from ab initio calculations and comparison with Ba_1−xSr_xCo_1−yFe_yO_3−δ

Mastrikov

Merkle

Kotomin

et al. 2013

Phys. Chem. Chem. Phys.

121

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The formation and migration of oxygen vacancies in the series of (La,Sr)(Co,Fe)O(3-δ) perovskites, which can be used as mixed conducting SOFC cathode materials and oxygen permeation membranes, are explored in detail by means of first principles density functional calculations. Structure distortions, charge redistributions and transition state energies during the oxygen ion migration are obtained and analyzed. Both the overall chemical composition and vacancy formation energy are found to have only a small impact on the migration barrier; it is rather the local cation configuration which affects the barrier. The electron charge transfer from the migrating O ion towards the transition metal ion in the transition state is much smaller in (La,Sr)(Co,Fe)O(3-δ) compared to (Ba,Sr)(Co,Fe)O(3-δ) perovskites where such a charge transfer makes a significant contribution to the low migration barriers observed (in particular for high Ba and Co content).

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Section: Introductionmentioning

confidence: 99%

Formation and migration of oxygen vacancies in La_1−xSr_xCo_1−yFe_yO_3−δperovskites: insight from ab initio calculations and comparison with Ba_1−xSr_xCo_1−yFe_yO_3−δ

Mastrikov

Merkle

Kotomin

et al. 2013

Phys. Chem. Chem. Phys.

121

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Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells

Olsson

Aparicio-Anglès

Leeuw

2016

The Journal of Chemical Physics

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Doped LaMnO3 and SmCoO3 are important solid oxide fuel cell cathode materials. The main difference between these two perovskites is that SmCoO3 has proven to be a more efficient cathode material than LaMnO3 at lower temperatures. In order to explain the difference in efficiency, we need to gain insight into the materials' properties at the atomic level. However, while LaMnO3 has been widely studied, ab initio studies on SmCoO3 are rare. Hence, in this paper, we perform a comparative DFT + U study of the structural, electronic, and magnetic properties of these two perovskites. To that end, we first determined a suitable Hubbard parameter for the Co d-electrons to obtain a proper description of SmCoO3 that fully agrees with the available experimental data. We next evaluated the impact of oxygen and cation vacancies on the geometry, electronic, and magnetic properties. Oxygen vacancies strongly alter the electronic and magnetic structures of SmCoO3, but barely affect LaMnO3. However, due to their high formation energy, their concentrations in the material are very low and need to be induced by doping. Studying the cation vacancy concentration showed that the formation of cation vacancies is less energetically favorable than oxygen vacancies and would thus not markedly influence the performance of the cathode.

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DFT investigation on SmCoO3-based mixed ionic-electronic conductor

Cited by 2 publications

References 28 publications

Formation and migration of oxygen vacancies in La_1−xSr_xCo_1−yFe_yO_3−δperovskites: insight from ab initio calculations and comparison with Ba_1−xSr_xCo_1−yFe_yO_3−δ

Formation and migration of oxygen vacancies in La_1−xSr_xCo_1−yFe_yO_3−δperovskites: insight from ab initio calculations and comparison with Ba_1−xSr_xCo_1−yFe_yO_3−δ

Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells

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DFT investigation on SmCoO3-based mixed ionic-electronic conductor

Cited by 2 publications

References 28 publications

Formation and migration of oxygen vacancies in La1−xSrxCo1−yFeyO3−δperovskites: insight from ab initio calculations and comparison with Ba1−xSrxCo1−yFeyO3−δ

Formation and migration of oxygen vacancies in La1−xSrxCo1−yFeyO3−δperovskites: insight from ab initio calculations and comparison with Ba1−xSrxCo1−yFeyO3−δ

Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells

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Formation and migration of oxygen vacancies in La_1−xSr_xCo_1−yFe_yO_3−δperovskites: insight from ab initio calculations and comparison with Ba_1−xSr_xCo_1−yFe_yO_3−δ

Formation and migration of oxygen vacancies in La_1−xSr_xCo_1−yFe_yO_3−δperovskites: insight from ab initio calculations and comparison with Ba_1−xSr_xCo_1−yFe_yO_3−δ