DFT Analysis of Ethanol Electro-Oxidation on Fe(110) and Fe3C(110) and its Correlation with the Stress Corrosion Cracking of Carbon Steel
Bibliographic record
Abstract
Striking mechanical and morphological similarities of the stress corrosion cracking (SCC) of carbon steel in ethanolic media with those governed by a cleavage-like mechanism in CO-CO2 aqueous solutions, prompted the investigation of the possibility of ethanol electrochemical oxidation into CO on ferrite (Fe) and cementite (Fe3C) surfaces. Density functional theory computations on (110) surfaces reveal that the catalytic activity of Fe and Fe3C through the α dehydrogenation pathway can significantly reduce the energy barrier of electro-oxidation of ethanol and production of CO to 0.575 and 0.480 eV, respectively. These first principle calculations indicate that at the anodic potentials applied during potentiostatic slow strain rate testing, ethanol electrooxidation to CO is thermodynamically viable on carbon steel, giving further credit to the involvement of cleavage type SCC of carbon steel in ethanolic environments.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 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".