Theoretical study of the optical and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ (x/y = 0.25, 0.5, 0.75) perovskites

Jia, Ting; Ohodnicki, Paul; Chorpening, Benjamin; Lekse, Jonathan; Hackett, Gregory; Duan, Yuhua

doi:10.1039/c9cp04921e

Title: Theoretical study of the optical and thermodynamic properties of La_xSr_1-xCo_1-yFe_yO_3-δ (x/y = 0.25, 0.5, 0.75) perovskites

Journal Article · Mon Nov 04 00:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp04921e· OSTI ID:1607750

Jia, Ting ^[1]; Ohodnicki, Paul ^[1]; Chorpening, Benjamin ^[1]; Lekse, Jonathan ^[1]; Hackett, Gregory ^[1];

^[1]

National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)

We report that the performance of La_xSr_1-xCo_1-yFe_yO_3-δ perovskite systems in applications such as solid oxide fuel cells and catalysis is related to the proportion of substitution atoms. Using a density functional theory method, we investigate the doping effect on the electronic, optical, and thermodynamic properties of La_xSr_1-xCo_1-yFe_yO_3-δ (x/y = 0.25, 0.5, 0.75). Our results show that La doping introduces an empty state and pushes the Fermi level upwards. The doping Fe derived states locate away from the Fermi level as compared with Co states. From the results of optical absorption, the peak at 200–300 nm is enhanced and experiences a blue-shift with increasing La concentration. The corresponding peak at 400–700 nm also shows a blue-shift induced by both La and Fe doping, and it could be enhanced by Fe doping while being suppressed by La doping. And the peak above 1500 nm is enhanced by the cooperation of La and Fe doping. From thermodynamic calculations via an Ellingham diagram, it is found that the parent SrCoO₃ is the most favorable composition for releasing O₂, with both La and Fe doping hampering the reduction reaction. Therefore, the optical and thermodynamic properties of La_xSr_1-xCo_1-yFe_yO_3-δ could be adjusted by special doping values.

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Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

OSTI ID:: 1607750

Report Number(s):: NA; PPCPFQ

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 47; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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Title: Theoretical study of the optical and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ (x/y = 0.25, 0.5, 0.75) perovskites

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Title: Theoretical study of the optical and thermodynamic properties of La_xSr_1-xCo_1-yFe_yO_3-δ (x/y = 0.25, 0.5, 0.75) perovskites