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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

Journal Article · · Physical Review Applied
 [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)

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.

Research Organization:
National Energy Technology Laboratory (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; {"","Journal ID: ISSN 2331-7019","Journal ID: ISSN PRAHB2"}
Journal Information:
Physical Review Applied, Journal Name: Physical Review Applied Journal Issue: 4 Vol. 8; ISSN 2331-7019; ISSN PRAHB2
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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