Work Function-Tailored Nitrogenase-like Fe Double-Atom Catalysts on Transition Metal Dichalcogenides for Nitrogen Fixation
Bibliographic record
Abstract
The work function–activity relationship provides a new strategy to design catalysts by tailoring the work function. A lower work function (φ) is widely believed to be in favor of better catalytic activity due to the easier electron transfer from the catalyst surface to reactants and/or intermediates. In this work, the φ values of nitrogenase-like Fe double-atom catalysts (Fe 2 /MX 2, MX 2: transition metal dichalcogenides) were tailored by altering the MX 2 supports for nitrogen (N 2 ) fixation. By density functional theory calculations, it is found that a lower φ caused by the increasing period number of the transition metal or chalcogen of MX 2 impairs the catalytic activity. This abnormal φ-activity relationship is mainly due to the overstrong N 2 adsorption on Fe 2 /MX 2 . Based on our strategy, Fe 2 /VS 2, Fe 2 /CrS 2, Fe 2 /MoS 2, and Fe 2 /WS 2 having relatively large φ values (4.44–5.81 eV) show excellent activity toward N 2 fixation with the overpotential values of 0.21–0.25 V.
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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 | 0.001 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| 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".