Computational Studies of the Adsorption and Diffusion of Hydrogen on Fe−Co Alloy Surfaces
Bibliographic record
Abstract
Studies of the dissociative adsorption of H 2 and surface diffusion of H atoms on FeCo(110) using periodic density functional theory and a slab model are reported. It is found that the bcc Fe−Co alloy in B2 phase favors the exposure of (110) plane under cleavage. The H 2 molecule is adsorbed on FeCo(110) via the dissociative mechanism where H−H bond scission over an OT-Co site kinetically is the most feasible, possessing an energy barrier of merely 1.5 kcal/mol, much lower than that for the corresponding H 2 adsorption on Fe(100) and Fe(110). Upon adsorption, H atoms prefer the TF-Co and TF-Fe sites so that the highest degree of coordination with the surface atoms can be achieved. The calculations reveal that H atoms may diffuse easily over the FeCo(110) surface; the rate-determining step is the migration across a SB site which requires that an activation barrier of about 4.2 kcal/mol be overcome. It is noticed that the diffusive motion TF-Fe → TF-Fe is dominant at room temperature, while at higher temperatures the diffusion TF-Fe → TF-Co prevails.
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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".