Favorable Electrocatalytic Ammonia Oxidation Reaction Thermodynamics on the β-NiOOH(0001) Surface Computed by Density Functional Theory
Bibliographic record
Abstract
The electrocatalyzed ammonia oxidation reaction (AOR) is an ambient temperature and pressure process with potential applications for sustainable energy generation and waste ammonia treatment. In this work, we study the mechanism of ammonia oxidation toward N2, NO2–, and NO3– on the (0001)β-NiOOH surface and compare the computed free energy of reaction intermediates to results previously obtained on (0001) β-Ni(OH)2. NiOOH surfaces with a hydroxide vacancy favored NH2–NH2 coupling and reduced the theoretical onset potential for N2, NO2–, and NO3– formation relative to the β-Ni(OH)2 surface. The surface with an oxygen vacancy favored NH–NH coupling and had lower onset potentials for N2 and NO2– formation relative to the β-Ni(OH)2 surface, while NO3– formation was slightly hindered due to its increased stabilization of the precursor adsorbate, *NO2. In general, the NiOOH surface had lower computed onset potentials compared to the Ni(OH)2 surface due to the destabilization of certain adsorbates which form thermodynamic sinks in the AOR pathway, leading to differences in the potential-determining step for the formation of N2 and NO2–.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.000 |
| 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 | 0.001 |
| 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".