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Title: Theoretical study of the optical and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ (x/y = 0.25, 0.5, 0.75) perovskites

Abstract

We report that the performance of LaxSr1-xCo1-yFeyO3-δ perovskite systems in applications such as solid oxide fuel cells and catalysis is related to the proportion of substitution atoms. Using a density functional theory method, we investigate the doping effect on the electronic, optical, and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ (x/y = 0.25, 0.5, 0.75). Our results show that La doping introduces an empty state and pushes the Fermi level upwards. The doping Fe derived states locate away from the Fermi level as compared with Co states. From the results of optical absorption, the peak at 200–300 nm is enhanced and experiences a blue-shift with increasing La concentration. The corresponding peak at 400–700 nm also shows a blue-shift induced by both La and Fe doping, and it could be enhanced by Fe doping while being suppressed by La doping. And the peak above 1500 nm is enhanced by the cooperation of La and Fe doping. From thermodynamic calculations via an Ellingham diagram, it is found that the parent SrCoO3 is the most favorable composition for releasing O2, with both La and Fe doping hampering the reduction reaction. Therefore, the optical and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ could be adjusted by special doping values.

Authors:
 [1];  [1];  [1];  [1];  [1]; ORCiD logo [1]
  1. National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1607750
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 21; Journal Issue: 47; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Jia, Ting, Ohodnicki, Paul, Chorpening, Benjamin, Lekse, Jonathan, Hackett, Gregory, and Duan, Yuhua. Theoretical study of the optical and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ (x/y = 0.25, 0.5, 0.75) perovskites. United States: N. p., 2019. Web. https://doi.org/10.1039/c9cp04921e.
Jia, Ting, Ohodnicki, Paul, Chorpening, Benjamin, Lekse, Jonathan, Hackett, Gregory, & Duan, Yuhua. Theoretical study of the optical and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ (x/y = 0.25, 0.5, 0.75) perovskites. United States. https://doi.org/10.1039/c9cp04921e
Jia, Ting, Ohodnicki, Paul, Chorpening, Benjamin, Lekse, Jonathan, Hackett, Gregory, and Duan, Yuhua. Mon . "Theoretical study of the optical and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ (x/y = 0.25, 0.5, 0.75) perovskites". United States. https://doi.org/10.1039/c9cp04921e. https://www.osti.gov/servlets/purl/1607750.
@article{osti_1607750,
title = {Theoretical study of the optical and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ (x/y = 0.25, 0.5, 0.75) perovskites},
author = {Jia, Ting and Ohodnicki, Paul and Chorpening, Benjamin and Lekse, Jonathan and Hackett, Gregory and Duan, Yuhua},
abstractNote = {We report that the performance of LaxSr1-xCo1-yFeyO3-δ perovskite systems in applications such as solid oxide fuel cells and catalysis is related to the proportion of substitution atoms. Using a density functional theory method, we investigate the doping effect on the electronic, optical, and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ (x/y = 0.25, 0.5, 0.75). Our results show that La doping introduces an empty state and pushes the Fermi level upwards. The doping Fe derived states locate away from the Fermi level as compared with Co states. From the results of optical absorption, the peak at 200–300 nm is enhanced and experiences a blue-shift with increasing La concentration. The corresponding peak at 400–700 nm also shows a blue-shift induced by both La and Fe doping, and it could be enhanced by Fe doping while being suppressed by La doping. And the peak above 1500 nm is enhanced by the cooperation of La and Fe doping. From thermodynamic calculations via an Ellingham diagram, it is found that the parent SrCoO3 is the most favorable composition for releasing O2, with both La and Fe doping hampering the reduction reaction. Therefore, the optical and thermodynamic properties of LaxSr1-xCo1-yFeyO3-δ could be adjusted by special doping values.},
doi = {10.1039/c9cp04921e},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 47,
volume = 21,
place = {United States},
year = {2019},
month = {11}
}

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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

First-principles study on the electronic, optical and thermodynamic properties of ABO 3 (A = La,Sr, B = Fe,Co) perovskites
journal, January 2017


Projector augmented-wave method
journal, December 1994


First-principles study of oxygen-deficient LaNiO 3 structures
journal, October 2015


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Possibility for an intermediate-spin ground state in the charge-transfer material SrCoO 3
journal, May 1995


Perovskites in catalysis and electrocatalysis
journal, November 2017


Electronic structural, optical and phonon lattice dynamical properties of pure- and La-doped SrTiO 3 : An ab initio thermodynamics study
journal, December 2017


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Non-linear thermal evolution of the crystal structure and phase transitions of LaFeO3 investigated by high temperature X-ray diffraction
journal, December 2012

  • Selbach, Sverre M.; Tolchard, Julian R.; Fossdal, Anita
  • Journal of Solid State Chemistry, Vol. 196
  • DOI: 10.1016/j.jssc.2012.06.023

Effect of Cation Substitution on the Oxygen Semipermeability of Perovskite-type Oxides
journal, March 1988

  • Teraoka, Yasutake; Nobunaga, Takashi; Yamazoe, Noboru
  • Chemistry Letters, Vol. 17, Issue 3
  • DOI: 10.1246/cl.1988.503

Electronic structure, phase stability, and magnetic properties of La 1 x Sr x CoO 3 from first-principles full-potential calculations
journal, December 1999


Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient SrTiO 3 : LDA + U Study
journal, March 2007


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


High-Temperature Sorption Process for Air Separation and Oxygen Removal
journal, May 2002

  • Yang, Zhaohui; Lin, Y. S.; Zeng, Y.
  • Industrial & Engineering Chemistry Research, Vol. 41, Issue 11
  • DOI: 10.1021/ie010736k

Methane activation on a La0.6Sr0.4Co0.8Fe0.2O3 perovsksite; catalytic and electrocatalytic results
journal, January 1997

  • Athanasiou, C.; Marnellos, G.; ten Elshof, J. E.
  • Ionics, Vol. 3, Issue 1-2
  • DOI: 10.1007/BF02375535

Intermediate temperature solid oxide fuel cell using (La,Sr)(Co,Fe)O3-based cathodes
journal, November 2006


Linear optical properties in the projector-augmented wave methodology
journal, January 2006


Stability and performance of infiltrated La0.8Sr0.2CoxFe1−xO3 electrodes with and without Sm0.2Ce0.8O1.9 interlayers
journal, July 2011


Ab initio investigations in magnetic oxides
journal, January 2003


High-Performance composite cathodes for solid oxide fuel cells
journal, July 2011


Ab initiomolecular dynamics for liquid metals
journal, January 1993


La 0.6 Sr 0.4 Co 1− y Fe y O 3−δ Perovskites: Influence of the Co/Fe Atomic Ratio on Properties and Catalytic Activity toward Alcohol Steam-Reforming
journal, March 2008

  • Natile, Marta Maria; Poletto, Fabio; Galenda, Alessandro
  • Chemistry of Materials, Vol. 20, Issue 6
  • DOI: 10.1021/cm703329k

Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


Investigation of La Sr1−Co M1−O3− (M = Mn, Fe) perovskite materials as thermochemical energy storage media
journal, August 2015


Magnetic Properties of SrFe 1- x Co x O 3
journal, February 1987

  • Takeda, Takayoshi; Watanabe, Tsutomu; Komura, Shigehiro
  • Journal of the Physical Society of Japan, Vol. 56, Issue 2
  • DOI: 10.1143/JPSJ.56.731

Possible magnetic ground state in the perovskite SrCoO 3
journal, June 1998


Electrochemical Properties of Mixed Conducting Perovskites La[sub 1−x]M[sub x]Co[sub 1−y]Fe[sub y]O[sub 3−δ] (M = Sr, Ba, Ca)
journal, January 1996

  • Stevenson, J. W.
  • Journal of The Electrochemical Society, Vol. 143, Issue 9
  • DOI: 10.1149/1.1837098

Highly crystalline strontium ferrites SrFeO3−δ: an easy and effective wet-chemistry synthesis
journal, January 2012

  • Diodati, S.; Nodari, L.; Natile, M. M.
  • Dalton Transactions, Vol. 41, Issue 18
  • DOI: 10.1039/c2dt11916a

Effect of Morphology of La 0.8 Sr 0.2 Co 0.2 Fe 0.8 O 3-δ Cathode on the Electrochemical Performance of Solid Oxide Fuel Cell
journal, August 2012

  • Hung, I-Ming; Wu, Jun-Sheng; Hsu, You-Wen
  • Journal of the Chinese Chemical Society, Vol. 59, Issue 10
  • DOI: 10.1002/jccs.201200164

Porous microstructure modification of La1−xSrxCoO3 (0≤x≤1) ceramics via Sr content
journal, May 2012


Hydrothermal Fabrication and Catalytic Properties of La 1- x Sr x M 1- y Fe y O 3 (M = Mn, Co) That Are Highly Active for the Removal of Toluene
journal, April 2010

  • Deng, Jiguang; Dai, Hongxing; Jiang, Haiyan
  • Environmental Science & Technology, Vol. 44, Issue 7
  • DOI: 10.1021/es9031997

The influence of oxygen vacancy on the electronic and optical properties of ABO 3−δ (A = La, Sr, B = Fe, Co) perovskites
journal, January 2019

  • Jia, Ting; Zeng, Zhi; Zhang, Xiaoli
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 36
  • DOI: 10.1039/C9CP03883C