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Oxygen diffusion in ceria doped with rare-earth elements.

Johan O Nilsson1, Mikael Leetmaa, Olga Yu Vekilova

  • 1Department of Materials Science and Engineering, KTH - Royal Institute of Technology, Brinellvägen 23, 100 44 Stockholm, Sweden. johann2@kth.se.

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Summary
This summary is machine-generated.

Dopant type and distribution significantly impact ion diffusion in rare-earth-doped ceria. Ion diffusivity increases with atomic number, offering insights for material design.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Materials Science

Background:

  • Ceria (cerium oxide) is a key material in solid oxide fuel cells and catalysis.
  • Rare-earth doping is crucial for enhancing oxygen ion conductivity in ceria.
  • Understanding dopant effects on ion diffusion is essential for optimizing ceria-based devices.

Purpose of the Study:

  • To investigate how dopant type and distribution affect ion diffusion in rare-earth-doped ceria.
  • To correlate dopant characteristics with diffusion barriers and oxygen ion trajectories.
  • To establish trends in ion diffusivity based on dopant properties.

Main Methods:

  • Simulations using the Kinetic Monte Carlo (KMC) method.
  • Density Functional Theory (DFT) calculations to determine diffusion barriers.
  • Analysis of oxygen ion trajectories for various dopants and distributions.

Main Results:

  • A clear trend of increasing ion diffusivity with increasing atomic number of rare-earth dopants was observed.
  • Dopant type and distribution significantly influence ion diffusion pathways and rates.
  • Diffusion barriers vary depending on the specific rare-earth element and its distribution.

Conclusions:

  • The atomic number of rare-earth dopants is a critical factor governing ion diffusivity in ceria.
  • Tailoring dopant distribution can further optimize ion transport properties.
  • These findings provide a basis for designing advanced ceria-based electrolytes and catalysts.