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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

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:
Report Number(s):
NETL-PUB-21077
Journal ID: ISSN 2331-7019; PRAHB2
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)
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)
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
OSTI Identifier:
1406264
Alternate Identifier(s):
OSTI ID: 1398160