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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

Abstract

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 La 3+, 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.

Authors:
 [1];  [1];  [2];  [1];  [3];  [4]
  1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
  2. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Univ. of Wisconsin, Madison, WI (United States). Dept. of Materials Science and Engineering
  3. National Energy Technology Lab. (NETL), Morgantown, WV (United States); AECOM, Morgantown, WV (United States)
  4. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); National Energy Technology Lab. (NETL), Morgantown, WV (United States)
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1406264
Alternate Identifier(s):
OSTI ID: 1398160
Report Number(s):
NETL-PUB-21077
Journal ID: ISSN 2331-7019; PRAHB2
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 8; Journal Issue: 4; Journal ID: ISSN 2331-7019
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
03 NATURAL GAS; 20 FOSSIL-FUELED POWER PLANTS; 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION; 25 ENERGY STORAGE; 30 DIRECT ENERGY CONVERSION; 36 MATERIALS SCIENCE; 54 ENVIRONMENTAL SCIENCES; 60 APPLIED LIFE SCIENCES; Solid Oxide Fuel Cell, Cation Diffusion, La(1-x)Sr(x)MnO3 (x=0, 0.25), Density functional Theory

Citation Formats

Lee, Yueh-Lin, Duan, Yuhua, Morgan, Dane, Sorescu, Dan C., Abernathy, Harry, and Hackett, Gregory. Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes. United States: N. p., 2017. Web. doi:10.1103/PhysRevApplied.8.044001.
Lee, Yueh-Lin, Duan, Yuhua, Morgan, Dane, Sorescu, Dan C., Abernathy, Harry, & Hackett, Gregory. Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes. United States. doi:10.1103/PhysRevApplied.8.044001.
Lee, Yueh-Lin, Duan, Yuhua, Morgan, Dane, Sorescu, Dan C., Abernathy, Harry, and Hackett, Gregory. Wed . "Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes". United States. doi:10.1103/PhysRevApplied.8.044001. https://www.osti.gov/servlets/purl/1406264.
@article{osti_1406264,
title = {Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes},
author = {Lee, Yueh-Lin and Duan, Yuhua and Morgan, Dane and Sorescu, Dan C. and Abernathy, Harry and Hackett, Gregory},
abstractNote = {In this work, the A - and B -site cation migration pathways involving defect complexes in bulk La1-xSrxMnO3±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$x\atop{A}$) VA"' of a VA"' -VB"' cluster, where La$x\atop{A}$, VA"' and VB"' are La3+, A-site vacancy, and B-site vacancy in bulk LSM, respectively, and VA"' -VB"' is the first nearest-neighbor VA"' and VB"' 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 VA"'. This decrease in the cation migration barrier is attributed to the presence of the VB"' relieving the electrostatic repulsion and steric constraints to the migrating A-site cations in the transition-state image configurations.},
doi = {10.1103/PhysRevApplied.8.044001},
journal = {Physical Review Applied},
number = 4,
volume = 8,
place = {United States},
year = {2017},
month = {10}
}

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