Anionic Single-Atom Catalysts for CO Oxidation: Support-Independent Activity at Low Temperatures
Bibliographic record
Abstract
We study 14 atomically dispersed transition metals on halite-type oxides (MeO, Me = Fe, Mg, Mn, and Ni) using periodic density functional theory calculations and probe structure and activity toward CO oxidation for a subset of these systems experimentally. Pd and Pt can form stable negatively charged species upon binding to oxygen vacancies; the magnitude of the metal atom binding energy depends on the O vacancy formation energies of the supporting metal oxide and the lattice match between transition metal and support. The resulting oxide-supported single-atom systems catalyze CO oxidation by molecularly adsorbed O 2 with intrinsic barriers as low as 36 kJ/mol for Pt/MnO x (001). This high activity stems from the single sites’ ability to stabilize surface superoxide species. Furthermore, intrinsic barriers were found to depend primarily on the identity of the transition metal and to be nearly independent of the support identity. However, O 2 may heal the oxygen vacancy, which leads to catalyst deactivation. Catalyst deactivation by oxygen can be suppressed by using a more reducible support such as FeO(001) or MnO(001).
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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 | 0.001 | 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".