Chemisorption and Reactivity of CH<sub><i>x</i></sub> (<i>x</i> = 0−4) on Fe−Co Alloy Surfaces
Bibliographic record
Abstract
The present work reports results from density functional theory studies of the methanation on the FeCo(110) surface for the surface coverage below 0.25 ML. Except for CH 3 which favors the adsorption at the long-bridge Fe sites, all CH x ( x = 0−2) species are chemisorbed preferentially at the long-bridge Co and 3-fold Fe sites. On the other hand, CH 4 is only physisorbed on FeCo(110) with the tripod configuration and does not exhibit an apparent site preference. The effects of surface coverage on the adsorption energies are not significant when the surface concentration of CH x increases from 0.125 to 0.250 ML; but geometrically, the less compact p(√2 × √2)R45 is more favorable than the p(1 × 2) configuration. Among all possible C 1 species, CH is identified to be the most dominant on the surface, and the resulting kinetic potential energy surface, which includes the lateral interactions between coadsorbed species, shows that the formation of CH 4 is exothermic. These observations are in good agreement with the experimental observations that FeCo catalysts, which are immune to carbon deposition in the Fischer−Tropsch (FT) synthesis, possess similar FT catalytic properties to the conventional Co catalysts.
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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 | 0.001 |
| 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".