Surface Gibbs free energy analyses of Sr segregation in lanthanum strontium iron oxide

Park, Jiyun; Nicholas, Jason D.; Qi, Yue

doi:10.1016/j.susc.2023.122268

Surface Gibbs free energy analyses of Sr segregation in lanthanum strontium iron oxide

Journal Article · Sat Feb 25 00:00:00 EST 2023 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2023.122268· OSTI ID:2204046

^[1]; Nicholas, Jason D. ^[2]; ^[3]

Brown University, Providence, RI (United States); University of California San Diego
Michigan State University, East Lansing, MI (United States)
Brown University, Providence, RI (United States)

Sr surface segregation in mixed-cation oxides often causes degradation of chemical or electrochemical performance. In this work, the thermodynamic driving force for Sr segregation is investigated to explain the Sr segregation behavior in La0.5Sr0.5FeO3 (LSF). Specifically, Density Functional Theory is used to calculate the surface Gibbs free energy of various surface terminations of cubic (100) LSF as a function of chemical potential and temperature. Here, SrO-terminated surfaces are predicted to be dominant, promoting Sr segregation at high temperatures and low oxygen partial pressure.

View Accepted Manuscript (DOE)

Research Organization:: University of California San Diego, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0008839; FE0031250; FE0031672

OSTI ID:: 2204046

Journal Information:: Surface Science, Journal Name: Surface Science Vol. 732; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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