A Density Functional Theory Investigation of Ammonia Oxidation on the M-doped β-Ni(OH)2 (M = Cr, Co, Cu, Fe) Surfaces
Bibliographic record
Abstract
The ammonia oxidation reaction (AOR) has applications as a sustainable energy source and in wastewater remediation. Nickle based catalysts for the AOR reaction are ideal as they are cost efficient, have longer lifetimes than more expensive alterna- tives, and can produce value-added products. Dopants can be applied to these nickle catalysts to further increase their value. This work explores the effects on reaction potentials when β-Ni(OH)2 is doped with chromium, cobalt, copper, or iron using den- sity functional theory to model the AOR. Limiting potentials for dinitrogen production improved when β-Ni(OH)2 was doped with chromium and cobalt. Limiting potentials for nitrite production remained consistent when the β-Ni(OH)2 was doped with cobalt or iron. Compared to the pristine β-Ni(OH)2 surface, there was no improvement in the limiting potential of nitrate formation for any of the doped surfaces. This research be- gins to unfold the importance of exploring dopant addition to β-Ni(OH)2 as a method of improving the catalysts activity for the AOR.
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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 | 0.001 | 0.001 |
| 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 | 0.001 |
| 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".