The Oxidation of H<sub>2</sub> and CH<sub>4</sub> on an Oxygen-Enriched Yttria-Stabilized Zirconia Surface: A Theoretical Study Based on Density Functional Theory
Bibliographic record
Abstract
The mechanism of fuel (molecular hydrogen and methane) adsorption and oxidation on an yttria-stabilized zirconia (YSZ) surface, used as part of the anode in solid oxide fuel cells (SOFC), is investigated employing ab initio periodic calculations based on density functional theory. Our results indicate that exothermic adsorption and decomposition of the fuel is possible if the vacant sites of YSZ are filled by externally supplied oxygen atoms from the SOFC cathode or other sources. In agreement with experimental observations, we find that formaldehyde is an intermediate gas phase species, whereas formate is a stable intermediate surface species in the process of methane decomposition and oxidation on YSZ. These findings underline that direct oxidation of fuel on the electrolyte surface is possible without the need for a metallic catalyst if the vacant sites on YSZ can be filled by oxygen atoms from the SOFC cathode at a sufficiently high rate. Our results are in line with recent experimental findings in which CH 4 and H 2 were oxidized by an oxygen-enriched YSZ surface.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".