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Visualizing Anisotropic Oxygen Diffusion in Ceria under Activated Conditions.

Liang Zhu1,2, Xin Jin1,2, Yu-Yang Zhang2

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We visualized oxygen atom diffusion in ceria catalysts, revealing an anisotropic pathway dependent on crystal orientation. This discovery offers insights into cerium oxide

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Area of Science:

  • Materials Science
  • Catalysis Science
  • Surface Chemistry

Background:

  • Oxygen reactivity is crucial for ceria-based catalyst performance.
  • Understanding oxygen diffusion mechanisms is key to optimizing ceria catalysts.

Purpose of the Study:

  • To investigate oxygen atom diffusion in ceria under activated conditions.
  • To visualize the real-time diffusion of reactive oxygen atoms.
  • To elucidate the interplay between cerium and oxygen atoms during transport.

Main Methods:

  • Aberration-corrected transmission electron microscopy (TEM) for high-resolution imaging.
  • Molecular dynamics (MD) simulations to model atomic behavior.
  • Combined experimental and computational approach to study oxygen diffusion.

Main Results:

  • Direct visualization of reactive oxygen atom diffusion in real-time.
  • Identification of Coulomb interactions between cerium and oxygen atoms, evidenced by cerium atom buckling.
  • Discovery of anisotropic oxygen diffusion, with a preferential pathway along the [001] crystallographic direction.

Conclusions:

  • Anisotropic oxygen diffusion in ceria is confirmed, influenced by crystal orientation.
  • The findings provide fundamental insights into ceria's catalytic mechanisms.
  • Opens avenues for designing advanced fluorite-structured oxide materials with tailored anisotropic properties.