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 Al 13 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 Al 13 clusters in the A configuration. The activation energy for the adsorption steps are 0.2, 11.4, and 10.2 kJ/mol, respectively, and Al 13 is more active than the Al(111) surface and the Al 13 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 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) | 0.000 | 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".