Density functional theory studies on adsorption and decomposition mechanism of FOX-7 on Al<sub>13</sub> clusters
Bibliographic record
Abstract
The adsorption and decomposition of the FOX-7 molecule on Al13 clusters were investigated by generalized gradient approximation of the density functional theory. The strong attractive forces between the FOX-7 molecule and aluminum atoms induce the N−O bond breaking of FOX-7. Subsequently, the dissociated oxygen atoms and radical fragment of FOX-7 oxidize the aluminum clusters. The largest adsorption energy is −1020.4 kJ/mol. We also investigated three adsorption reaction paths of the FOX-7 molecule on the Al13 clusters in the A configuration. The activation energy for the adsorption steps are 0.2, 11.4, and 10.2 kJ/mol, respectively, and Al13 is more active than the Al(111) surface and the Al13 cluster performs better in decreasing the adsorption barrier of FOX-7 on the aluminum surface as well. The rate constants of three adsorption paths increase as temperature increases over the temperature range 275–500 K.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| 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".