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Title: Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3

Abstract

Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion–electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitutions in the MIEC material Sr1-x K x FeO3 (SKFO). We predict that such substitutions are endothermic. SrFeO3 and SKFO have nearly identical metallic electronic structures. Oxygen vacancy formation energies decrease by ~0.2 eV when x K increases from 0 to 0.0625. SKFO is a promising SOFC MIEC cathode material; however, further experimental investigations must assess its long-term stability at the desired operating temperatures.

Authors:
; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Heterogeneous Functional Materials Center (HeteroFoaM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1397204
DOE Contract Number:  
SC0001061
Resource Type:
Journal Article
Journal Name:
MRS Communications
Additional Journal Information:
Journal Volume: 6; Journal Issue: 03; Related Information: HeteroFoaM partners with University of South Carolina (lead); University of California, Santa Barbara; University of Connecticut; Georgia Institute of Technology; Princeton University; Rochester Institute of Technology; Savannah River National Laboratory; University of South Carolina; University of Utah; Journal ID: ISSN 2159-6859
Publisher:
Materials Research Society - Cambridge University Press
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ritzmann, Andrew M., Dieterich, Johannes M., and Carter, Emily A. Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3. United States: N. p., 2016. Web. doi:10.1557/mrc.2016.23.
Ritzmann, Andrew M., Dieterich, Johannes M., & Carter, Emily A. Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3. United States. doi:10.1557/mrc.2016.23.
Ritzmann, Andrew M., Dieterich, Johannes M., and Carter, Emily A. Wed . "Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3". United States. doi:10.1557/mrc.2016.23.
@article{osti_1397204,
title = {Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3},
author = {Ritzmann, Andrew M. and Dieterich, Johannes M. and Carter, Emily A.},
abstractNote = {Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion–electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitutions in the MIEC material Sr1-x K x FeO3 (SKFO). We predict that such substitutions are endothermic. SrFeO3 and SKFO have nearly identical metallic electronic structures. Oxygen vacancy formation energies decrease by ~0.2 eV when x K increases from 0 to 0.0625. SKFO is a promising SOFC MIEC cathode material; however, further experimental investigations must assess its long-term stability at the desired operating temperatures.},
doi = {10.1557/mrc.2016.23},
journal = {MRS Communications},
issn = {2159-6859},
number = 03,
volume = 6,
place = {United States},
year = {2016},
month = {7}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Materials for fuel-cell technologies
journal, November 2001

  • Steele, Brian C. H.; Heinzel, Angelika
  • Nature, Vol. 414, Issue 6861, p. 345-352
  • DOI: 10.1038/35104620

A Novel Electrode Material for Symmetrical SOFCs
journal, October 2010

  • Liu, Qiang; Dong, Xihui; Xiao, Guoliang
  • Advanced Materials, Vol. 22, Issue 48, p. 5478-5482
  • DOI: 10.1002/adma.201001044