Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes

Lee, Yueh-Lin; Duan, Yuhua; Morgan, Dane; Sorescu, Dan C.; Abernathy, Harry; Hackett, Gregory

doi:10.1103/PhysRevApplied.8.044001

Title: Density-Functional-Theory Modeling of Cation Diffusion in Bulk ${La}_{1 - x} {Sr}_{x} {MnO}_{3 \pm δ}$ ( $x = 0.0 - 0.25$ ) for Solid-Oxide Fuel-Cell Cathodes

Journal Article · Wed Oct 04 00:00:00 EDT 2017 · Physical Review Applied

DOI:https://doi.org/10.1103/PhysRevApplied.8.044001· OSTI ID:1406264

Lee, Yueh-Lin ^[1]; Duan, Yuhua ^[1]; Morgan, Dane ^[2]; Sorescu, Dan C. ^[1]; Abernathy, Harry ^[3]; Hackett, Gregory ^[4]

National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Univ. of Wisconsin, Madison, WI (United States). Dept. of Materials Science and Engineering
National Energy Technology Lab. (NETL), Morgantown, WV (United States); AECOM, Morgantown, WV (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); National Energy Technology Lab. (NETL), Morgantown, WV (United States)

In this work, the A - and B -site cation migration pathways involving defect complexes in bulk La_1-xSr_xMnO_3±δ (LSM) at x = 0.0-0.25 are investigated based on density-functional-theory modeling for solid-oxide fuel-cell (SOFC) cathode applications. We propose a dominant A -site cation migration mechanism which involves an A -site cation (e.g., La$$x\atop{A}$$) V_A"' of a V_A"' -V_B"' cluster, where La$$x\atop{A}$$, V_A"' and V_B"' are La³⁺, A-site vacancy, and B-site vacancy in bulk LSM, respectively, and V_A"' -V_B"' is the first nearest-neighbor V_A"' and V_B"' pair. This hop exhibits an approximately 1.6-eV migration barrier as compared to approximately 2.9 eV of the La$$x\atop{A}$$ hop into a V_A"'. This decrease in the cation migration barrier is attributed to the presence of the V_B"' relieving the electrostatic repulsion and steric constraints to the migrating A-site cations in the transition-state image configurations.

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Research Organization:: National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research

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

OSTI ID:: 1406264

Alternate ID(s):: OSTI ID: 1398160

Report Number(s):: NETL-PUB-21077; PRAHB2

Journal Information:: Physical Review Applied, Vol. 8, Issue 4; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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Solid Oxide Fuel Cell
Cation Diffusion
La(1-x)Sr(x)MnO3 (x=0
0.25)
Density functional Theory

Title: Density-Functional-Theory Modeling of Cation Diffusion in Bulk La 1 - x Sr x MnO 3 ± δ ( x = 0.0 – 0.25 ) for Solid-Oxide Fuel-Cell Cathodes

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Title: Density-Functional-Theory Modeling of Cation Diffusion in Bulk ${La}_{1 - x} {Sr}_{x} {MnO}_{3 \pm δ}$ ( $x = 0.0 - 0.25$ ) for Solid-Oxide Fuel-Cell Cathodes