Direct enthalpy measurement for hydrogenation of liquid organic hydrogen carriers by Differential Scanning Calorimetry under H2 pressure
Bibliographic record
Abstract
In this contribution, we report the hydrogenation enthalpy direct measurement of well-studied Liquid Organic Hydrogen Carriers (LOHC) (Dibenzyltoluene, N-Ethylcarbazole, 2-Octanone) and of a new LOHC (Acetophenone) by differential scanning calorimetry (DSC) under H2 pressure. The obtained hydrogenation enthalpies showed good correspondence with DFT predictions and the literature. Moreover, multistep hydrogenation processes were investigated, evidencing that transfer hydrogenation occurred during the reaction. The study of bifunctional LOHC such as acetophenone and its derivatives showcased the potential of direct enthalpy measurement for rapid LOHC screening. Besides, a DFT correction factor for this specific bifunctional LOHC class was experimentally obtained, enabling more precise DFT predictions for similar systems. Kinetic parameters such as the activation energies for the catalytic Ru/Al2O3 system were also determined to be in the 45-60 kJ/mol range, compatible with the H2 adsorption on the Ru surface. The detrimental effect of steric hinderance was also observed. Finally, the reaction order in H2 was experimentally estimated to ~1 for all of the studied LOHCs.
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| 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".