Structural dynamics of Schottky and Frenkel defects in CeO2: a density-functional theory study

Structural dynamics of Schottky and Frenkel defects in CeO2: a density-functional theory study

Cerium dioxide CeO _2 (ceria) is an important material in catalysis and energy applications. The intrinsic Frenkel and Schottky defects can impact a wide range of material properties including the oxygen storage capacity, the redox cycle, and the ionic and thermal transport. Here, we study the impac...

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Bibliographic Details
Main Authors: Thomas Smith, Samuel Moxon, Joshua S Tse, Jonathan M Skelton, David J Cooke, Lisa J Gillie, E Lora da Silva, Robert M Harker, Mark T Storr, Stephen C Parker, Marco Molinari
Format: Article
Language:English
Published: IOP Publishing 2023-01-01
Series:JPhys Energy
Subjects:
structural dynamics
thermal conductivity
nuclear fuel
cerium dioxide
defects
density functional theory (DFT)
Online Access:https://doi.org/10.1088/2515-7655/acbb29

Internet

https://doi.org/10.1088/2515-7655/acbb29

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