Adsorption and Decomposition of CO on Stepped Fe(310) Surfaces
Bibliographic record
Abstract
First-principle DFT calculations for the chemisorption and reaction of CO on the stepped Fe(310) surface were performed. It is found that among the many possible adsorption sites CO is bound preferably to the hollow sites of the (100) terraces in a tilted geometry analogous to the adsorption of CO on the regular Fe(100) surface. The computed binding energy of 42.7 kcal/mol is similar to that for the CO adsorption on a more organized Fe(100) surface. An intriguing positive correlation of the CO adsorption energy with the surface coverage is noticed; the CO binding energy is increased to 44.2 kcal/mol when the surface coverage reaches 0.500 ML. Two CO decomposition pathways on Fe(310) have been explored. These processes do not show any significant contributions to the overall rate of CO dissociation at 0.250 ML because of their low exothermicity. Nevertheless, they become very prominent at 0.500 ML; it is estimated that the presence of 30% (by surface units) Fe(310) steps on the Fe(100) surface causes a 20% increase in the decomposition of adsorbed CO at 473 K.
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How this classification was reachedexpand
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 | 0.000 | 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 | 0.000 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".