A density functional theory study of adsorption and dissociation of isopropyl nitrate on an Al(111) surface
Bibliographic record
Abstract
The generalized gradient approximation of density functional theory was used to investigate the adsorption and dissociation of a single isopropyl nitrate molecule on an Al(111) surface. The isopropyl nitrate tends to adsorb in a parallel mode with respect to the Al(111) surface. A total of 10 dissociation modes were investigated including both the vertical and parallel dissociations. The analysis of transition states, density of states, and the Hirshfeld populations have been carried out. In general, the dissociations on the same site would produce similar products. The surface aluminum atoms would attract the oxygen or nitrogen atoms dissociated from the nitro group, leading to the formation of three Al–O or Al–N bonds on the surface. Our study presented a deep insight into the dissociation behaviors as well as the mechanisms of isopropyl nitrate on the aluminum surface. Moreover, the smallest activation barrier energy for the isopropyl nitrate dissociation on the aluminum surface is 58.51 kJ/mol, which is much lower than that of 158 kJ/mol for the direct decomposition.
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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) | 0.001 | 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".