Density Functional Theory and Kinetic Studies of Methanation on Iron Surface
Why this work is in the frame
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Bibliographic record
Abstract
The production of methane from CO and H 2 on a clean Fe(100) surface was studied using periodic DFT calculations in conjunction with kinetic modeling. It was found that the adsorption and subsequent dissociation of CO and H 2 at a finite temperature are significantly influenced by the presence of coadsorbed CO and H. The surface coverage of CO is controlled by entropy, and a maximum of 50% coverage can be attained. The kinetic modeling adopting the computed activation barriers for the elementary steps involved in methanation revealed that CH is a major C 1 species on the surface. The production of CH 4 was found to be more favored at a high reaction temperature and H 2 partial pressure but suppressed by a high pressure of CO.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 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 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it