Anisotropic oxygen diffusion in PrBaCo 2O 5.5 double perovskites

I. D. Seymour; A. Tarancón; A. Chroneos; D. Parfitt; J. A. Kilner; R. W. Grimes

doi:10.1016/j.ssi.2011.09.002

Anisotropic oxygen diffusion in PrBaCo ₂O _5.5 double perovskites

I. D. Seymour, A. Tarancón^*, A. Chroneos, D. Parfitt, J. A. Kilner, R. W. Grimes

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

92 Citations (Scopus)

Abstract

Using classical molecular dynamics in conjunction with an established set of Born model potentials the oxygen ion diffusion mechanism and energetics in the double perovskite PrBaCo ₂O _5.5 were investigated in the temperature range from 650 °C to 1000 °C. An anisotropic oxygen diffusion mechanism with diffusion occurring predominantly in the Pr-O and Co-O layers was observed. An activation energy of E _a = 0.35 eV was measured for the range of temperatures under study. The results are discussed in view of recent experimental and theoretical results of this and other compounds of the LnBaCo ₂O _{5 + δ} family.

Original language	English
Pages (from-to)	41-43
Number of pages	3
Journal	Solid State Ionics
Volume	216
DOIs	https://doi.org/10.1016/j.ssi.2011.09.002
Publication status	Published - 28 May 2012

Bibliographical note

Funding Information:
AC and JAK acknowledge support from EP/F009720/1 “ New Research Directions for Solid Oxide Fuel Cell Science and Engineering ”. AT would like to thank the financial support of the Ramon y Cajal postdoctoral program and Consolider MULTICAT ( CDS-2009-00050 ) and POWER PACK ( ENE2010-14833 ) projects of the Spanish Ministry of Science and Innovation as well as the support from the “Generalitat de Catalunya” (Advanced Materials for Energy Network, XaRMAE, 2009-SGR-440). IDS acknowledges support from the UROP scheme and the Royal School of Mines associate trust.

Keywords

Cathode
Layered perovskite
Molecular dynamics
PBCO
SOFC

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10.1016/j.ssi.2011.09.002

Cite this

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title = "Anisotropic oxygen diffusion in PrBaCo 2O 5.5 double perovskites",

abstract = "Using classical molecular dynamics in conjunction with an established set of Born model potentials the oxygen ion diffusion mechanism and energetics in the double perovskite PrBaCo 2O 5.5 were investigated in the temperature range from 650 °C to 1000 °C. An anisotropic oxygen diffusion mechanism with diffusion occurring predominantly in the Pr-O and Co-O layers was observed. An activation energy of E a = 0.35 eV was measured for the range of temperatures under study. The results are discussed in view of recent experimental and theoretical results of this and other compounds of the LnBaCo 2O 5 + δ family.",

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note = "Funding Information: AC and JAK acknowledge support from EP/F009720/1 “ New Research Directions for Solid Oxide Fuel Cell Science and Engineering ”. AT would like to thank the financial support of the Ramon y Cajal postdoctoral program and Consolider MULTICAT ( CDS-2009-00050 ) and POWER PACK ( ENE2010-14833 ) projects of the Spanish Ministry of Science and Innovation as well as the support from the “Generalitat de Catalunya” (Advanced Materials for Energy Network, XaRMAE, 2009-SGR-440). IDS acknowledges support from the UROP scheme and the Royal School of Mines associate trust.",

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AU - Seymour, I. D.

AU - Tarancón, A.

AU - Chroneos, A.

AU - Parfitt, D.

AU - Kilner, J. A.

AU - Grimes, R. W.

N1 - Funding Information: AC and JAK acknowledge support from EP/F009720/1 “ New Research Directions for Solid Oxide Fuel Cell Science and Engineering ”. AT would like to thank the financial support of the Ramon y Cajal postdoctoral program and Consolider MULTICAT ( CDS-2009-00050 ) and POWER PACK ( ENE2010-14833 ) projects of the Spanish Ministry of Science and Innovation as well as the support from the “Generalitat de Catalunya” (Advanced Materials for Energy Network, XaRMAE, 2009-SGR-440). IDS acknowledges support from the UROP scheme and the Royal School of Mines associate trust.

PY - 2012/5/28

Y1 - 2012/5/28

N2 - Using classical molecular dynamics in conjunction with an established set of Born model potentials the oxygen ion diffusion mechanism and energetics in the double perovskite PrBaCo 2O 5.5 were investigated in the temperature range from 650 °C to 1000 °C. An anisotropic oxygen diffusion mechanism with diffusion occurring predominantly in the Pr-O and Co-O layers was observed. An activation energy of E a = 0.35 eV was measured for the range of temperatures under study. The results are discussed in view of recent experimental and theoretical results of this and other compounds of the LnBaCo 2O 5 + δ family.

AB - Using classical molecular dynamics in conjunction with an established set of Born model potentials the oxygen ion diffusion mechanism and energetics in the double perovskite PrBaCo 2O 5.5 were investigated in the temperature range from 650 °C to 1000 °C. An anisotropic oxygen diffusion mechanism with diffusion occurring predominantly in the Pr-O and Co-O layers was observed. An activation energy of E a = 0.35 eV was measured for the range of temperatures under study. The results are discussed in view of recent experimental and theoretical results of this and other compounds of the LnBaCo 2O 5 + δ family.

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