Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study
Bibliographic record
Abstract
The Zr doping in CeO(2) may change the reduction properties and therefore the redox properties of CeO(2). Using first-principles density functional theory with the inclusion of on-site Coulomb interaction for a 96-atom supercell, these effects are studied by comparing the differences in atomic structures, electronic structures, and reduction energies of the doped CeO(2) and those of the nondoped CeO(2). It is found that (1) Zr doping of the ceria structure results in important modifications involving nonequivalent O atoms; (2) the oxygen anions (still four-coordinated) next to the doping center show considerably lower reduction energies (by 0.6 eV) and larger displacements ("higher mobilities"); (3) an O vacancy is most easily created close to the Zr centers, therefore the Zr-doping centers might serve as nucleation centers for vacancy clustering; and (4) the electrons left by the released oxygen localize on two Ce cations neighboring the vacancy, which results in the reduction of two Ce(4+) ions.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".