Theoretical Studies of the Formation and Reactivity of C<sub>2</sub>Hydrocarbon Species on the Fe(100) Surface
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Bibliographic record
Abstract
The adsorption and reactions of organic fragments containing C 2 unit on the iron surface have been investigated employing periodic density functional theory with a plane-wave basis set and pseudopotentials, as well as a slab model representing the p(2 × 2) Fe(100) surface topology. The calculations demonstrate that the most favorable C 2 species on the Fe(100) surface are those containing the acetylenic carbon at the α position (i.e., C−CH, C−CH 2, and C−CH 3 ). Both the hydrogenation reactions and C−C bond coupling that are responsible for the chain growth process have been explored; it is observed that the most likely mechanism of C−C bond propagation involves the recombination of adsorbed C and CH 2 /CH 3 followed by the migratory insertion of hydrogen at the α C atom. The subsequent β-hydride or reductive elimination results respectively in the evolution of ethylene or ethane. The present computational study indicates that the production of ethane is preferred over ethylene, which agrees with the product selectivity observed in the industrial Fischer−Tropsch synthesis catalyzed by iron.
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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 | 0.001 |
| 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 | 0.000 | 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