Understanding the Enhancement of Ionic Transport in Heterogeneously Doped Zirconia by Heterointerface Engineering

Mehmet Emin Kilic, Aloysius Soon

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Zirconia-based ceramics have been the most promising oxide electrolyte material with high ionic conductivity for solid oxide fuel cell (SOFC) applications. Even though yttria-stabilized zirconia (YSZ) and scandia-stabilized zirconia (ScSZ) are typically used for the SOFC at high temperatures, their performance is not optimal at operating temperatures with respect to their ionic conductivity and stability. The literature has focused largely on ionic diffusion dynamics in bulk YSZ and ScSZ, whereas their heterogeneously doped alloy and heterolayered superlattices are less investigated. In this work, using molecular dynamics simulations and diffusion dynamics analysis, we examine and consider five main mechanisms that may contribute to the enhancement of the overall ionic conductivity of these doped zirconia, namely, the influence of cation size, concentration, distribution, the crystal orientation and direction, and lastly, the degree of atomic roughness at the interface in the heterolayered structures. Our results support that heterointerface engineering at the atomic scale greatly reduces local lattice distortions (commonly seen in the bulk phases) while inducing an in-plane strain and thus leading to an overall enhancement of the ionic conductivity and stability for SOFC applications.

Original languageEnglish
Pages (from-to)22374-22388
Number of pages15
JournalJournal of Physical Chemistry C
Volume122
Issue number39
DOIs
Publication statusPublished - 2018 Oct 4

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Ionic conductivity
zirconium oxides
Zirconia
ion currents
solid oxide fuel cells
Scandium
Solid oxide fuel cells (SOFC)
engineering
scandium
augmentation
Yttria stabilized zirconia
yttria-stabilized zirconia
ionic diffusion
plane strain
Superlattices
operating temperature
Crystal orientation
Dynamic analysis
Oxides
Electrolytes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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abstract = "Zirconia-based ceramics have been the most promising oxide electrolyte material with high ionic conductivity for solid oxide fuel cell (SOFC) applications. Even though yttria-stabilized zirconia (YSZ) and scandia-stabilized zirconia (ScSZ) are typically used for the SOFC at high temperatures, their performance is not optimal at operating temperatures with respect to their ionic conductivity and stability. The literature has focused largely on ionic diffusion dynamics in bulk YSZ and ScSZ, whereas their heterogeneously doped alloy and heterolayered superlattices are less investigated. In this work, using molecular dynamics simulations and diffusion dynamics analysis, we examine and consider five main mechanisms that may contribute to the enhancement of the overall ionic conductivity of these doped zirconia, namely, the influence of cation size, concentration, distribution, the crystal orientation and direction, and lastly, the degree of atomic roughness at the interface in the heterolayered structures. Our results support that heterointerface engineering at the atomic scale greatly reduces local lattice distortions (commonly seen in the bulk phases) while inducing an in-plane strain and thus leading to an overall enhancement of the ionic conductivity and stability for SOFC applications.",
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Understanding the Enhancement of Ionic Transport in Heterogeneously Doped Zirconia by Heterointerface Engineering. / Kilic, Mehmet Emin; Soon, Aloysius.

In: Journal of Physical Chemistry C, Vol. 122, No. 39, 04.10.2018, p. 22374-22388.

Research output: Contribution to journalArticle

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AB - Zirconia-based ceramics have been the most promising oxide electrolyte material with high ionic conductivity for solid oxide fuel cell (SOFC) applications. Even though yttria-stabilized zirconia (YSZ) and scandia-stabilized zirconia (ScSZ) are typically used for the SOFC at high temperatures, their performance is not optimal at operating temperatures with respect to their ionic conductivity and stability. The literature has focused largely on ionic diffusion dynamics in bulk YSZ and ScSZ, whereas their heterogeneously doped alloy and heterolayered superlattices are less investigated. In this work, using molecular dynamics simulations and diffusion dynamics analysis, we examine and consider five main mechanisms that may contribute to the enhancement of the overall ionic conductivity of these doped zirconia, namely, the influence of cation size, concentration, distribution, the crystal orientation and direction, and lastly, the degree of atomic roughness at the interface in the heterolayered structures. Our results support that heterointerface engineering at the atomic scale greatly reduces local lattice distortions (commonly seen in the bulk phases) while inducing an in-plane strain and thus leading to an overall enhancement of the ionic conductivity and stability for SOFC applications.

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