First-Principles Study on the Mechanisms for H<sub>2</sub> Formation in Ammonia Borane at Ambient and High Pressure
Bibliographic record
Abstract
First-principles molecular dynamics calculations were performed to investigate the mechanism on thermal decomposition of H 2 of ammonia borane (NH 3 BH 3 ) at ambient and high pressure. Under atmospheric pressure, one H 2 molecule was released through an intramolecular reaction of a single NH 3 BH 3 . Nudged elastic band calculations show that the activation barrier for the decomposition in the crystalline environment is reduced by almost 1/3 from the gas phase value. When the system is heated under pressure two H 2 were liberated. The reaction follows an intermolecular pathway involving the concerted interaction of three NH 3 BH 3 . The results demonstrate the importance and practical significance of pressure on increasing the evolution of H 2 from NH 3 BH 3 .
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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".