Identifying the Activity Origin of a Single-Atom Au<sub>1</sub>/Nb<sub>2</sub>O<sub>5</sub> Catalyst for Hydrodeoxygenation of Methylcatechol: A Stable Substitutional Au<sup>+</sup> Site
Bibliographic record
Abstract
Developing effective and stable single-atom catalysts (SACs) is a significant but challenging task, which requires the identification of single-atom metal sites and their configurations. Herein, we report a single-atom Au 1 /Nb 2 O 5 catalyst for the hydrodeoxygenation of methylcatechol, a lignin model compound, which maintains stability in five consecutive conversions. Combined with the density functional theory (DFT) calculations, the Au + located at the Nb lattice site with two concomitant oxygen vacancies (Au@Nb v –2O v ) is identified as the thermodynamically favorable Au single-atom species and dominates the activity for molecular H 2 dissociation via a heterolytic mechanism. Moreover, the presence of oxygen vacancies in Au@Nb v –2O v facilitates the adsorption of methylcatechol, resulting in efficient cleavage of C–O bonds. Consequently, we design a catalyst with more Au + sites, which exhibits enhanced catalytic activity. This work systematically elucidates the structure–activity relationship and provides a promising strategy to optimize SACs for the hydrodeoxygenation reaction.
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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".