H<sub>2</sub>S Adsorption on γ-Al<sub>2</sub>O<sub>3</sub>Surfaces: A Density Functional Theory Study
Bibliographic record
Abstract
The structures and energetics of various adsorption modes of H 2 S on the surfaces of γ-Al 2 O 3 have been determined using periodic density functional theory. The calculations located in total 10 stable adsorption configurations of H 2 S on the dehydrated (100)E and (110)C as well as the hydrated (110)C surfaces of γ-Al 2 O 3, and their binding energies fall in the range of 12−35 kcal/mol, which is in good agreement with experiments. It was noticed that H 2 S prefers chemisorption on clean surfaces free of water, while physisorption becomes important in the presence of surface hydroxyl groups. The computed vibrational frequencies for the adsorbed H 2 S are consistent with the reported values in the literature although slightly overestimated. The variations of the OH stretching modes observed in this study can be properly accounted for in terms of the geometric and electronic structures of the OH groups, the presence of hydrogen bonds, and the surface reconstruction due to H 2 S adsorption.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| 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".