Ab Initio Investigation of Oxygen Ion Diffusion in the Layered Perovskite System YSr2Cu2FeO7+δ (0 < δ < 1)
Source abstract
Abstract
Extensive research on transition metal perovskite oxides as electrodes in solid oxide cells (SOC) has highlighted the potential ability of Fe-based perovskite oxides to catalyze oxygen reduction/evolution reactions (ORR/OER). The layered perovskite-type system YSr2Cu2FeO7+δ has been reported to possess attractive electrocatalytic properties. This work applies density functional theory (DFT) calculations to investigate oxygen ion diffusion in the YSr2Cu2FeO7+δ system. For δ = 0.5, it is found that in the most stable configuration, the oxygen vacancies in the FeO1+δ plane are arranged to form Fe ions in tetrahedral, square pyramid, and octahedral coordination. Ab initio molecular dynamics (AIMD) simulations for YSr2Cu2FeO7.5 (δ = 0.5) yield an oxygen ion diffusion coefficient of 1.28 × 10−7 cm2/s at 500 °C (Ea = 0.37 eV). Complementary results for YSr2Cu2FeO7.2 (δ = 0.2) and YSr2Cu2FeO7.75 (δ = 0.75) indicate that the oxygen diffusion occurs in the FeO1+δ plane, and depends on the oxygen vacancies distribution around the Fe centers.
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Research context
OpenAlex topics: Advancements in Solid Oxide Fuel Cells · Magnetic and transport properties of perovskites and related materials · Advanced Condensed Matter Physics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Departamento de Química Inorgánica, Universidad Complutense de Madrid, 28040 Madrid, Spain
Funding
MCIN/AEI/10.13039/501100011033—“ERDF A way of making Europe” · MCIN/AEI/10.13039/501100011033-“NextGenerationEU”/PRTR · Universidad Complutense de Madrid
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