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Title: First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr) CoO 3

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1397662
Grant/Contract Number:
FE-0009682
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 137; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-10-04 21:41:10; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English

Citation Formats

Krishnan, Sridevi, Mahapatra, Manoj K., Singh, Prabhakar, and Ramprasad, Rampi. First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr) CoO 3. Netherlands: N. p., 2017. Web. doi:10.1016/j.commatsci.2017.04.020.
Krishnan, Sridevi, Mahapatra, Manoj K., Singh, Prabhakar, & Ramprasad, Rampi. First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr) CoO 3. Netherlands. doi:10.1016/j.commatsci.2017.04.020.
Krishnan, Sridevi, Mahapatra, Manoj K., Singh, Prabhakar, and Ramprasad, Rampi. Fri . "First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr) CoO 3". Netherlands. doi:10.1016/j.commatsci.2017.04.020.
@article{osti_1397662,
title = {First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr) CoO 3},
author = {Krishnan, Sridevi and Mahapatra, Manoj K. and Singh, Prabhakar and Ramprasad, Rampi},
abstractNote = {},
doi = {10.1016/j.commatsci.2017.04.020},
journal = {Computational Materials Science},
number = C,
volume = 137,
place = {Netherlands},
year = {Fri Sep 01 00:00:00 EDT 2017},
month = {Fri Sep 01 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.commatsci.2017.04.020

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  • A binder system containing polyurethane precursors was used to in situ foam (direct foam) a (La{sub 0.6}Sr{sub 0.4}){sub 0.98} (Co{sub 0.2} Fe{sub 0.8}) O{sub 3-{ delta}} (LSCF) composition for solid oxide fuel cell (SOFC) cathode applications. The relation between in situ foaming parameters on the final microstructure and electrochemical properties was characterized by microscopy and electrochemical impedance spectroscopy (EIS), respectively. The optimal porous cathode architecture was formed with a 70 vol% solids loading within a polymer precursor composition with a volume ratio of 8:4:1 (isocyanate: PEG: surfactant) in a terpineol-based ink vehicle. The resultant microstructure displayed a broad pore sizemore » distribution with highly elongated pore structure.« less
  • 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., Lamore » $$x\atop{A}$$) 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.« less
  • No abstract prepared.
  • Perovskites are important materials in a number of important technological applications, including solid oxide fuel cells, catalysis, and giant magneto-resistance materials. For many of these purposes, a mixture of B-cations can be used to tune the desired properties, e.g., oxygen reduction, ionic conductivity. For a solid oxide fuel cell, two particular ceramic components are of critical importance and have been extensively studied, the cathode (La{sub 0.8}Sr{sub 0.2})MnO{sub 3-x} and the interconnect material (La{sub 0.8}Sr{sub 0.2})CrO{sub 3}. In this study, we examined the mixed B-cation perovskites (La{sub 0.8}Sr{sub 0.2})(M{sub 0.9}Ni{sub 0.1})O{sub 3} (M = Mn, Cr). All materials were synthesized usingmore » the glycine-nitrate method, followed by air annealing. The structures were determined using powder neutron diffraction methods. Refinement of the data showed that even at this low concentration, the compounds have monoclinic symmetry (P2{sub 1}/n) and that the nickel had a strong preference for the smaller of the two octahedral sites. This small amount of nickel substituted on the B-site resulted in a symmetry reduction when compared to the unsubstituted (LaSr)MnO{sub 3} or (LaSr)CrO{sub 3} materials. Although this structural type has been seen previously in heavily substituted perovskites, these materials show that even at this low level of substitution a segregation of the metals in a manner similar to the double perovskites A{sub 2}BB'O{sub 6-x} can be detected. This may have implications involving material stresses on cycling that may result as the temperature is raised or lowered through this crystallographic transition.« less