The study of <scp>NH<sub>3</sub>‐SCR</scp> mechanism on <scp>γFe<sub>2</sub>O<sub>3</sub></scp> supported <scp>LaMnO<sub>3</sub></scp> catalyst based on <scp>DFT</scp>
Bibliographic record
Abstract
Abstract Fe2O3 supported LaMnO3 is an effective selective catalytic reduction (SCR) denitrification catalyst, but its reaction mechanism has not been reported yet. This article is based on the density functional theory (DFT) method to study the denitrification reaction mechanism of LaMnO3/Fe2O3 catalyst, in order to guide the development and application of denitrification catalysts. The conclusion is as follows: NH3, NO, and O2 molecules can form stable adsorption on the surface of La MnO3/γFe2O3 catalysts, and NH3 molecules are more likely to be adsorbed on Mn ions. Under the oxidation of lattice oxygen, NH3 will gradually dehydrogenate to form NH2, and then will react with NO in the air to form the transitional intermediate NH2NO, to produce N2 and H2O. The mechanisms are same on Mn and Fe sites. The dehydrogenate of NH3 to form NH2 is rate determining step. Compared with pure γFe2O3, the energy barrier decreases to promote the SCR process.
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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 | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".