DFT study of furfural conversion on a Re/Pt bimetallic surface: synergetic effect on the promotion of hydrodeoxygenation
Bibliographic record
Abstract
Density functional theory (DFT) calculations of furfural conversion were performed via hydrogenation and hydrodeoxygenation pathways on a bimetallic surface, namely, a thin oxygen-covered Re film on Pt(111). In the most stable adsorption conformation, the furyl ring component adsorbs on the Re edge site and the carbonyl oxygen also plays an important role in the adsorption strength. It was found that, while furfural conversion is kinetically favoured in the hydrogenation route to generate furfuryl alcohol, the hydrodeoxygenation mechanism to generate 2-methylfuran and water is thermodynamically favoured. Our results show that the hydrodeoxygenation product 2-methylfuran is achievable via the hydrogenation of furfural into hydroxyalkyl species, followed by C-OH bond cleavage, and successive hydrogenations of the furyl-CH intermediate. However, the production of 2-methylfuran is prohibited as the oxidised Re surface cannot accept further oxygen deposition, due to the oxygen-related species are difficult to remove in the form of water via hydrogenation. By comparing the results from the Re/Pt system to those on a monometallic flat Pt surface, we were able to demonstrate that incorporation of the oxophilic metals to active metals for hydrogenation could promote the hydrodeoxygenation route by reducing the barrier of C-O bond cleavage.
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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 | 0.000 | 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) | 0.000 | 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".