Adsorption mechanism of CO molecule on Al(111) surface: periodic DFT investigation
Bibliographic record
Abstract
The adsorption mechanism of the CO molecule on Al(111) surface has been investigated systematically at the atom-molecule level by the method of periodic density functional theory. The adsorption energies, adsorption structures, charge transfer, and density of states have been calculated in a wide range of coverage. It is found that the hcp-hollow site is the energetically favorable site. A significant positive correlation has been found between the adsorption energy (E ads ) and coverage. The adsorbed CO molecules are almost perpendicular on the surface with the C atom facing the surface. There is an obvious charge transfer from Al atoms to the C atom; the Al atoms that have interaction with the C atom offer the most charge. The 4σ, 1π, and 5σ molecular orbitals of CO are found to contribute to bonding with the Al. The charges filling in the 2π molecular orbital contribute to C–O bond activation. In conclusion, the passivation of aluminum surface and the activation of CO molecule occur simultaneously in the adsorption of CO on Al surface.
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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 | 0.001 | 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) | 0.003 | 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 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".