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Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)

Author(s): Ritzmann, Andrew M; Muñoz-García, Ana B; Pavone, Michele; Keith, John A; Carter, Emily A

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Abstract: Incorporating mixed oxygen-ion-electron conducting (MIEC) cathode materials is a promising strategy to make intermediate-temperature solid oxide fuel cells (IT-SOFCs) viable; however, a lack of fundamental understanding of oxygen transport in these materials limits their development. Density functional theory plus U (DFT+U) calculations are used to investigate how the Sr concentration affects the processes that govern oxygen ion transport in La1-xSrxFeO3-δ (LSF, x = 0, 0.25, and 0.50). Specifically, we show that oxygen vacancies compensate holes introduced by Sr and that this compensation facilitates oxygen vacancy formation in LSF. We also find that oxygen migration in LaFeO3 is accompanied by electron transfer in the opposite direction. Our results explicitly identify and clarify the role of electron-deficient substitutions in promoting oxygen diffusion in LSF. This atomic level insight is important for enabling rational design of iron-based SOFC cathode materials.
Publication Date: 2013
Citation: Ritzmann, Andrew M., Ana B. Muñoz-García, Michele Pavone, John A. Keith, and Emily A. Carter. "Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)." Chemistry of Materials 25, no. 15 (2013): pp. 3011-3019. doi:10.1021/cm401052w
DOI: 10.1021/cm401052w
ISSN: 0897-4756
EISSN: 1520-5002
Pages: 3011 - 3019
Type of Material: Journal Article
Journal/Proceeding Title: Chemistry of Materials
Version: Author's manuscript

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