Isolating a Reaction Intermediate in the Hydrogenation of 2,2,2-Trifluoroacetophenone on Pt(111)
Bibliographic record
Abstract
The isolation and identification of surface intermediates is of the utmost importance for the elucidation of mechanisms and selectivity patterns in heterogeneous catalysis. However, the metastable nature of reaction intermediates makes their detection and differentiation from other species challenging. This work reports a combined variable temperature scanning tunneling microscopy (VT-STM) and van der Waals-corrected density functional theory (opt88-vdW DFT) study showing that a hydroxy intermediate (hy-TFAP) formed in the hydrogenation of 2,2,2-trifluoroacetophenone (TFAP) is trapped by parent TFAP to form a H-bonded bimolecular TFAP/hy-TFAP structure. The facile formation of the hydroxy intermediate, by residual hydrogen present in the ultrahigh vacuum chamber, was predicted based on a previous DFT study of the hydrogenation pathway for TFAP on Pt(111). The prediction is confirmed by comparison of calculated TFAP/TFAP and TFAP/hy-TFAP structures with STM images of bimolecular structures formed through TFAP adsorption and treatment at different temperatures.
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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 | 0.000 |
| 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) | 0.000 | 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".