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.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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".