RT Journal Article
T1 Ab Initio Investigation of Oxygen Ion Diffusion in the Layered Perovskite System YSr2Cu2FeO7+δ (0 < δ < 1)
A1 Arroyo De Dompablo, María Elena
A1 Gómez Toledo, Marianela
AB 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.
PB MDPO
YR 2024
FD 2024-07-27
LK https://hdl.handle.net/20.500.14352/107688
UL https://hdl.handle.net/20.500.14352/107688
LA eng
NO Gómez-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.
NO Computational 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.
DS Docta Complutense
RD 8 abr 2025