Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 5, Issue 19, Pages 9241-9249Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ta00056a
Keywords
-
Funding
- JARA-HPC from RWTH Aachen University [jara0035]
- RWTH Aachen University [rwth0140]
Ask authors/readers for more resources
Ceria is known to release oxygen in reducing atmosphere leading to the formation of small polarons and oxygen vacancies. At high defect concentrations the interactions of defects play a growing role in the thermodynamics of defect formation especially in doped ceria, where mutual interactions between vacancies, dopant ions and localized electrons are present. Here, we simulated the distribution of defects in non-stoichiometric ceria with and without gadolinium doping by Monte Carlo methods based on an ab initio derived pair interaction model. From the simulations we extracted the change of the internal and free energy due to defect interactions. We investigated the influence of the free energy contribution on the reduction of ceria and modelled the relation between non-stoichiometry and oxygen partial pressure. The results are in agreement with experimental data, validating our simulation model and emphasizing the impact of defect interactions on the reduction of pure and doped ceria.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available