Positive Catalytic Effect and Mechanism of Iron on the Gasification Reactivity of Coke using Thermogravimetry and Density Functional Theory
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Bibliographic record
Abstract
The catalytic gasification characteristics and kinetics of metallurgical coke by iron were investigated by non-isothermal thermogravimetry using volumetric (VM), unreacted core (URCM), and random pore (RPM) models. Density functional theory (DFT) calculations were used to analyse the interaction mechanism of CO2 on the iron catalyst surface. Carbon conversion curves were shifted to a lower-temperature zone upon iron addition, indicating the strong catalytic effect of iron on carbon gasification. Kinetic analysis showed that RPM described coke gasification better than VM and URCM, with an RPM activation energy of 197.1–218.1 kJ/mol. DFT calculations indicated that CO2 molecules parallel to the crystal surface can easily interact with the iron surface. Three stable adsorption configurations with energies of −0.59, −0.62, and −0.78 eV were obtained. In the Löwdin population analysis, the C atom acts as a major electron acceptor from Fe. The C and O orbitals overlap with Fe 3d, 4s, and 4p, indicating stronger hybridisation and demonstrating that Fe (001) can activate CO2.
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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 it