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- Title
Accurate prediction of oxygen vacancy concentration with disordered A-site cations in high-entropy perovskite oxides.
- Authors
Park, Jiyun; Xu, Boyuan; Pan, Jie; Zhang, Dawei; Lany, Stephan; Liu, Xingbo; Luo, Jian; Qi, Yue
- Abstract
Entropic stabilized ABO3 perovskite oxides promise many applications, including the two-step solar thermochemical hydrogen (STCH) production. Using binary and quaternary A-site mixed {A}FeO3 as a model system, we reveal that as more cation types, especially above four, are mixed on the A-site, the cell lattice becomes more cubic-like but the local Fe–O octahedrons are more distorted. By comparing four different Density Functional Theory-informed statistical models with experiments, we show that the oxygen vacancy formation energies ( E V f ) distribution and the vacancy interactions must be considered to predict the oxygen non-stoichiometry (δ) accurately. For STCH applications, the E V f distribution, including both the average and the spread, can be optimized jointly to improve Δδ (difference of δ between the two-step conditions) in some hydrogen production levels. This model can be used to predict the range of water splitting that can be thermodynamically improved by mixing cations in {A}FeO3 perovskites.
- Subjects
PEROVSKITE; MAGNETIC entropy; CATIONS; OXIDES; STATISTICAL models; FORECASTING
- Publication
NPJ Computational Materials, 2023, Vol 9, Issue 1, p1
- ISSN
2057-3960
- Publication type
Article
- DOI
10.1038/s41524-023-00981-1