Exploring oxygen dissociation on hexagonal boron nitride: Insight from high-temperature molecular dynamics simulation
Bibliographic record
Abstract
Hexagonal boron nitride (h-BN), known for its exceptional thermal and chemical stability, is widely used in high-temperature applications and as an encapsulation layer for other two-dimensional materials. This study examines the dissociation mechanisms of O 2 molecules on the h-BN surface, focusing on activation energies and minimum energy pathways at different adsorption sites using climbing-image nudged elastic band (CI-NEB) calculations. The results reveal several dissociation pathways with significant variations in activation barriers depending on site and configuration, including one low-barrier route favorable for surface reactions. Reactive molecular dynamics (RMD) simulations with the ReaxFF force field are employed to investigate oxidation behavior in multilayer h-BN at 900 K, 1200 K, and 1500 K. At 900 K, O 2 adsorbs without penetrating beneath the surface, while higher temperatures enhance dissociation and promote deeper oxygen incorporation. Charge analysis at elevated temperatures shows stronger chemisorption and electron transfer, forming a more uniform, chemically bonded oxygen layer.
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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 | 0.000 | 0.001 |
| 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 | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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".