SO<sub>2</sub>Adsorption and Transformations on γ-Al<sub>2</sub>O<sub>3</sub>Surfaces: A Density Functional Theory Study
Bibliographic record
Abstract
The processes of physical and chemical adsorption of SO 2 on clean (100), dehydrated (110), and hydrated (110) surfaces of γ-Al 2 O 3 have been investigated using periodic density functional theory. In total, 18 stable forms of adsorbed SO 2 have been identified on the three types of γ-Al 2 O 3 surfaces. The computed binding energies of SO 2 on these surfaces span the range of 15−70 kcal/mol, which agrees well with the experimental heat of SO 2 adsorption determined using thermogravimetric methods. Among these surfaces, SO 2 shows a preference to adsorb to the dehydrated surface, and the transformation into surface sulfite was observed. Theoretical vibrational frequencies of these species have been computed, and a good agreement was found with the experimental infrared spectra. It was shown that the characteristic 1060 cm −1 band on the IR spectra could be attributed, in addition to the proposed sulfate species SO 4, to the HSO 3 species on the hydrated (110)C surface and the SO 3 species on both dehydrated and hydrated (110)C surfaces. The transformations of adsorbed SO 2 to SO 3 /HSO 3 were found to be highly exothermic with only moderate kinetic barriers on all the three surfaces.
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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 | 0.001 | 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 | 0.001 |
| 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".