An In‐Depth Theoretical Exploration of Influences of Non‐Metal‐Elements Doping on the ORR Performance of Co−gN<sub>4</sub>
Bibliographic record
Abstract
Abstract Single atom catalysts (SACs) show a great attraction towards the oxygen reduction reaction (ORR) owing to its advantage in overcoming the cost issue of fuel cell because of its high utilization, low cost and great CO tolerance. However, theoretical investigation on the influences of different doping on the ORR catalytic activity of Co SACs has not been systematically performed. In this regard, the influences of non‐metal‐elements doping (B, N, Si, P, S) on the ORR catalytic activity of Co−gN 4 is well explored based on density functional theory (DFT). The rate‐limiting step for the ORR on Co−gN 4 is the formation of OOH. When the doping content of B increases, the adsorption on Co site becomes weaker which limits the occurrence of 4e − ORR process. N doping shows a weak promotion on the ORR process on Co site. The Si site next to N can be poisoned by OH. The P site next to N will be poisoned by O at high potential and OH at low potential. The S site next on N would be poisoned by O. It is revealed that the ORR process on Co site can be promoted when the carbon next to N is replaced by Si/P/S by promoting the rate‐limiting step.
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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".