First-principles study of O<sub>2</sub> and Cl<sub>2</sub> molecule adsorption on pristine doped boron nitride nanotubes
Bibliographic record
Abstract
The adsorption of oxygen (O2) and chlorine (Cl2) on pristine and impurity X atom (X = C, Al, Si, Ca, Mn, Fe, Co, Ni, Cu or Ge) doped (10,0) and (6,6) boron nitride nanotubes (BNNTs) has been theoretically studied using first-principles approach based on density functional theory. Comparing with the formation energy, the distance between gas molecule and X atoms, the Bader charge transfer, and the elevation of the dopant atom, we find that the O2 or Cl2 molecule undergoes weakly physical adsorption on the pristine (10,0) and (6,6) BNNTs, and the Al, Si, and Mn atoms are suitable dopants to modify BNNTs to enhance the reactivity of the tube to gas molecules. This work reveals that the sensitivity of BNNT-based chemical gas sensors for O2 and Cl2 can be drastically improved by introducing appropriate dopant, and Al-, Si-, and Mn-doped BNNTs can be used as O2 and Cl2 gas sensor manufacturing raw materials.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.002 | 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".