A Density Functional Theory Investigation of Ammonia Oxidation Pathways on Nickel Oxide
Bibliographic record
Abstract
Direct ammonia fuel cells (DAFCs) utilize ammonia’s chemical energy and converts it into electricity through the electrocatalyzed ammonia oxidation reaction (AOR). Currently, studies have focused on Pt-based anode materials, however due to limitations, research has shifted towards alternative materials. Previous research in our group has focused on oxidized Ni-based materials including Ni(OH)2 and NiOOH which show promising catalytic activity. The current study, used density functional theory to determine the catalytic activity of NiO. It was found that the rate limiting step for all mechanisms associated with AOR is seen as the first deprotonation from *NH3 to *NH2, requiring 1.25 V. Additionally, the lattice oxygens in the surface provide alternate mechanistic routes compared to the previously studied Ni(OH)2 and NiOOH. This work outlines the ability of various mechanisms toward N2(g), N2H4(g), NO(g), NO2−(aq), NO3−(aq), and N2O(g).
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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) | 0.000 | 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 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".