Arroyo De Dompablo, María ElenaGómez Toledo, Marianela2024-08-262024-08-262024-07-27Gómez-Toledo, Marianela & Dompablo, Elena. (2024). Ab Initio Investigation of Oxygen Ion Diffusion in the Layered Perovskite System YSr2Cu2FeO7+δ (0 < δ < 1). Applied Sciences. 14. 6586. 10.3390/app14156586.10.3390/app14156586https://hdl.handle.net/20.500.14352/107688Computational resources from the MALTA–cluster (Universidad de Oviedo) and I2Basque are acknowledged. The authors thank the contributions of L.M Barrajón-Acedo to the study of the YSr2Cu2FeO7.5 phase.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.engAttribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/journal articlehttps://doi.org/10.3390/app14156586https://www.mdpi.com/2076-3417/14/15/6586open access546PerovskitasCupratosDFTAIMDSOFCOERQuímica inorgánica (Química)Materiales2303 Química Inorgánica2303.29 Elementos de Transición