Ab Initio Study of Activity and Coke-Tolerance of Ni/CeZrO<sub>2</sub> Anodes of SOFC as a Function of Zirconia Concentration
Bibliographic record
Abstract
Appling ab initio DFT+U method, we show that addition of zirconia to the anode of SOFC, modeled by Ni/CexZr1-xO2 cermet results in a higher activity of the oxide surface as compared to both CeO2 and ZrO2 with zirconia concentration (x) up to 50%. Higher concentration of zirconia (from 50 to 100%) leads to the increase of the oxygen removal energy and lower activity of the oxide surface. We also show that addition of ZrO2 can result in the decrease of the oxygen spillover barrier from the oxide to Ni as compared to Ni/CeO2 system, which may explain the improved coke tolerance of the doped oxide. We point out that the minimal barrier of oxygen spillover occurs at concentration of zirconia of x∼25% in line with enhanced coke tolerance at this level of doping of cerium oxide observed experimentally in some previous works.
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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 | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".