Cluster model DFT study of lactic acid dehydration over Fe and Sn-BEA zeolite
Bibliographic record
Abstract
This paper is interested in mechanism of lactic acid (LA) adsorption and dehydration into acrylic acid (AA) over tin and iron beta zeolite (Sn-and Fe-BEA) catalysts.The electronic structure of clusters was calculated by ab initio density functional theory (DFT) method.The M2Si12O39H22 (hierarchical zeolite) and M2Si22O64H32 (ideal zeolite) clusters (M=Al, Si, Sn) were used in the LA dehydration reaction.The stabilization of the dimeric complex M-Ob-M (where M= Sn or Fe) in the BEA, ideal and hierarchical structure, was investigated.Possible modes of interaction of lactic acid with different cations (Si, Al, Fe or Sn) in the BEA zeolite framework as well as with added iron and tin dimers were considered.The interaction of lactic acid was only observed above the M-Ob-M dimer.The direct mechanism of lactic acid dehydration into acrylic acid was found over metal M-Ob-M dimers deposited at the BEA zeolite.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.004 | 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".