Unimolecular and bimolecular reactions of organic intermediates on metal oxide catalysts: an update
Why this work is in the frame
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Bibliographic record
Abstract
The surface chemistry of metal oxides and their catalytic roles in activating and transforming oxygenate and hydrocarbon feedstocks is rich. This review provides an update on mechanisms of such reactions, as well as modern promising concepts for selective catalytic conversions on metal oxide catalysts, including those occurring in molecularly confining reaction environments. Case examples built upon electronic structure modeling of transition states are emphasized, as well as on contemporary ideas to enable low free energies of activation. The chemistry covered is broad, and includes examples of Lewis acid–base chemistry, Brønsted acid–base chemistry, and oxygen vacancy-based redox chemistry. The reactions covered include C-H activation of alkanes, C–C coupling of aldehydes, C–C coupling of carboxylic acids (ketonization), dehydration of alcohols over confined sites, C–C bond formation between aldehydes over confined sites, and C–C bond formation between carboxylic acids over confined sites. For each reaction type, molecular-level knowledge of elementary reaction steps is critically reviewed.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| 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 it