Atomistic insight into the hydration and proton conducting mechanisms of the cobalt doped Ruddlesden-Popper structure Sr3Fe2O7-δ |
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| Affiliation: | 1. Universidad Industrial de Santander, INTERFASE, Bucaramanga, Colombia;2. Universidad de la Republica, Facultad de Química, Cryssmat-Lab/Cátedra de Física/DETEMA, Montevideo, Uruguay;3. Université de Lille, CNRS UMR 8181, Unité de Catalyse et Chimie du Solide (UCCS), ENSCL, F-59000 Lille, France;4. AGH University of Science and Technology, Faculty of Energy and Fuels, al. A. Mickiewicza 30, 30-059 Krakow, Poland;1. CEA, LITEN, F-38054 Grenoble, France;2. Centre Technique AREVA NP (PTCI-F), Université des Sciences de Montpellier II (UMII), Place Eugène Bataillon, Montpellier, France;3. Grupo INTERFASE, Universidad Industrial de Santander (UIS), Ciudad Universitaria, Cra. 27 Cll. 9, A.A. 678, Bucaramanga, Colombia |
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| Abstract: | Sr3Fe2O7-δ (SFO) with two-layer Ruddlesden-Popper (R–P) structure has recently been proved to be a promising material for the single phase cathode in proton conducting solid oxide fuel cells (P–SOFCs). To investigate the hydration reactions and proton conducting mechanisms of SFO and cobalt doped SFO (SFCO), both bulk and surface properties were calculated. We conclude that R–P structures have advantages in P–SOFCs. The unique Sr–O–M layer can facilitate the hydration process. Although in Sr–O–F and Sr–O–N layers, it is difficult for the formation and migration of oxygen vacancies, protons are most stable. Furthermore, cobalt doping can not only improve the electronic conductivity but also enhance surface properties of SFCO. The easily exposed Co–Fe–O surface can also facilitate the hydration reactions on the surface. Our work could give an informative insight into the relationships among the doped elements, the R–P structures, the hydration process and the proton conducting properties. |
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| Keywords: | Proton conducting Hydration process R–P structure P–SOFCs |
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