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 machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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 source (direct Gemma or distilled Codex), 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".