Influence of Carbon and Oxygen Chemical Potentials on the Hydrogen Donor Identity During Methanation on Ni, Co, and Ni‐Co Clusters
Bibliographic record
Abstract
Abstract Rate measurements in the kinetically controlled regime and equilibrium carbon and oxygen chemical titrations show two distinct mechanistic paths during CO x methanation reactions on first‐row transition metal clusters. On Ni and, for a limiting set of conditions, Ni−Co clusters, the reaction occurs via the addition of a hydrogen adatom into CH 3 * intermediates on clusters partially covered with carbon. On Co and, in a subset of conditions, Ni−Co clusters, it occurs via the donation of hydrogen from OH* to CH 3 * on clusters partially covered with reactive oxygen adatoms (O*). The [CO] 2 ‐to‐[CO 2 ] and [CO 2 ]‐to‐[CO] operating ratios are the surrogates of carbon and oxygen chemical potentials, respectively, as a consequence of water‐gas shift equilibration. These ratios, together with the carbon and oxygen binding energies, determine the relative surface coverages of carbon and oxygen, the involvement of H* vs. OH* in the kinetically‐relevant step, and in turn, the rate dependencies. Stronger carbon and oxygen binding energies lead to more stabilized transition states of the kinetically relevant steps and larger methanation rates.
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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 | 0.001 |
| 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 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 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 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".