Supported Vanadium Oxide Clusters in Partial Oxidation Processes: Catalytic Consequences of Size and Electronic Structure
Why this work is in the frame
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Bibliographic record
Abstract
Abstract The catalytic activity for ethanol partial oxidation of vanadium oxide (VO x ) anchored on titanium oxide was correlated to their electronic structure. In situ Raman spectroscopy and temperature‐programmed desorption (TPD) experiments indicate that the presence of catalytically active VO x moieties is very sensitive to vanadia loading: highly dispersed VO x predominantly exists at low VO x contents whereas larger vanadia clusters coexist at higher VO x loadings. In situ UV/Vis spectroscopy revealed that a significant fraction of these larger clusters remain reduced during catalysis, and thus do not fully participate in catalytic turnovers. The electronic structures of model VO x nanoclusters of different sizes (monomer, dimer, trimer, and one‐dimensional polymers) were investigated by using periodic density functional theoretical calculations. Results indicate that their electronic structures are significantly affected by their size. Our analysis also revealed that the formation of reduced VO x species (V 4+ ) during catalysis is concomitant to the reduction of adjacent Ti cations (Ti 3+ ). Theoretically calculated optical absorption spectra matched the experimental spectroscopic results obtained under in situ reaction conditions. Furthermore, the determination of defect formation enthalpies reported previously as the main descriptor for catalytic activity of vanadia nanoclusters, predicted that isolated monomeric VO x clusters predominantly take part in catalytic turnovers.
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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 | 0.001 |
| 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 | 0.000 |
| 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