Further revealing reaction mechanism on the oxidative behavior of <scp>5‐hydroxymethylfurfural</scp>
Bibliographic record
Abstract
Abstract Solar energy‐driven biomass refinery to produce high value‐added chemicals is attracting more and more attention. However, precisely modulating for selective oxidation of biomass‐derived platform chemical is still challenging. Further mechanism study on this oxidation process is highly desirable. In this work, theoretical study on the oxidation of 5‐hydroxymethylfurfural (HMF) to 2,5‐furandicarboxylic acid (FDCA) at the atomic and molecular level is completed by density functional theory, oxidative reaction mechanism is further revealed. The two oxidation reaction pathways were identified, one is the hydroxymethyl group of HMF is oxidized to obtain 2,5‐diformylfuran (DFF) and continue oxidized to form 5‐formyl‐2‐furancarboxylic acid (FFCA) and finally FFCA is oxidized to obtain FDCA, the other is the aldehyde group of HMF is oxidized to form 5‐hydroxymethyl‐2‐furancarboxylic acid (HMFCA), and then oxidized to form FFCA and FDCA. The potential energy surface information of the 24 possible reaction channels at the B3LYP/6‐311 + G( d , p ) level was obtained, including geometry structure optimization and frequency calculation of the stationary point. Results showed that hydroxymethyl group is easier to be oxidized to form DFF with the lower reaction energy barrier, this is consisted with most of the experimental results. Compared with O 2 , the H‐abstract reaction initiated by peroxy radicals of aldehyde or hydroxymethyl group is kinetically favorable. The new findings of two oxidation reaction processes of HMF (alcohol oxidation and aldehyde oxidation) in detail are of great significance for further utilizing and development of HMF.
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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".