Spin Catalysis over Conductive Solids: Enhancing the Rate of Model C−C Bond Cracking over Carbon Nanoparticles
Bibliographic record
Abstract
Abstract The concept of catalysis over a spin‐conductive mediator is investigated with quantum‐chemical calculations. Specifically, homolytic C−C bond cleavage in ethane over small edge‐oxidized half‐metallic carbon clusters in the presence of a methyl radical was considered with the complete active space self‐consistent field method. The methyl radical (spin catalyst) and carbon cluster (mediator) are found to share a common electronic orbital containing the radical unpaired electron, allowing nascent radicals emerging from ethane dissociation to interact with the spin catalyst through the carbon electronic system. This could result in spin flip, affording formation of a triplet radical pair not prone to recombination and thus resulting in the acceleration of the reaction rate. This demonstrates that new pathways may open up in controlled catalytic processes by allowing normally spin‐forbidden reactions and not necessarily lowering activation barriers in the traditional sense of catalysis.
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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 | 0.000 |
| 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) | 0.001 | 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".