Ammonia Adsorption on SiC Nanotubes: A Density Functional Theory Investigation
Bibliographic record
Abstract
The adsorption of NH3 on a (5, 0) single-walled SiC nanotube is studied by using the density functional theory approach. The silicon atoms in sites on SiCNT surface is the most stable adsorption site for N pointing of NH3 toward the nanotube surface, with a binding energy of −1.36 eV (−31.35 kcal mol−1) and a Si–N binding distance of 1.972 Å. We also have tested the stability of the NH3-adsorbed SiCNT with ab initio molecular dynamics calculations, which have been carried out at room temperature. Furthermore, the adsorption of NH3 on the single-walled carbon nanotubes has been investigated. Our first-principles calculations predict that the NH3 adsorptive capability of silicon carbide nanotubes is much better than that of carbon nanotubes. This demonstrates that SiCNTs could be a promising material for gas detection and energy storage.
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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 | 0.000 | 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".