Dissociative Adsorption of Hydrogen Molecules at Al2O3 Inclusions in Steels and Its Implications for Gaseous Hydrogen Embrittlement of Pipelines
Bibliographic record
Abstract
Hydrogen embrittlement (HE) of steel pipelines in high-pressure gaseous environments is a potential threat to the pipeline integrity. The occurrence of gaseous HE is subjected to associative adsorption of hydrogen molecules (H2) at specific “active sites”, such as grain boundaries and dislocations on the steel surface, to generate hydrogen atoms (H). Non-metallic inclusions are another type of metallurgical defect potentially serving as “active sites” to cause the dissociative adsorption of H2. Al2O3 is a common inclusion contained in pipeline steels. In this work, the dissociative adsorption of hydrogen at the α-Al2O3(0001)/α-Fe(111) interface on the Fe011¯ plane was studied by density functional theory calculations. The impact of gas components of O2 and CH4 on the dissociative adsorption of hydrogen was determined. The occurrence of dissociative adsorption of hydrogen at the Al2O3 inclusion/Fe interface is favored under conditions relevant to pipeline operation. Thermodynamic feasibility was observed for Fe and O atoms, but not for Al atoms. H atoms can form more stable adsorption configurations on the Fe side of the interface, while it is less likely for H atoms to adsorb on the Al2O3 side. There is a greater tendency for the occurrence of dissociative adsorption of O2 and CH4 than of H2, due to the more favorable energetics of the former. In particular, the dissociative adsorption of O2 is preferential over that of CH4. The Al-terminated interface exhibits a higher H binding energy compared to the O-terminated interface, indicating a preference for hydrogen accumulation at the Al-terminated interface.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 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 | 0.001 | 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".