Density functional theory studies of methanol adsorption and decomposition mechanism on Al<sub>13</sub> clusters
Bibliographic record
Abstract
The adsorption and decomposition of the CH3OH molecule on Al13 clusters were investigated by generalized gradient approximation of the density functional theory. The strong attractive forces between the CH3OH molecule and aluminum atoms induce the breaking of the H–O and C–O bonds of CH3OH. Subsequently, the dissociated CH3O and OH radical fragments oxidize the aluminum clusters. The largest adsorption energy is –205.4 kJ/mol. We also investigated five reaction pathways of the CH3OH molecule on the Al13 clusters. The activation energies are in the range of 10.3−113.1 kJ/mol. Compared with the bond dissociation energies of the C–O and O–H bonds in the isolated methanol, Al13 performs very well in decreasing the bond break barrier of CH3OH. In addition, although the C–O bond is slightly weaker than the O−H bond, the O−H bond is even easier to decompose on the Al13 surface. The rate constants of five adsorption paths over the temperature range 300−700 K are presented.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 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".