Computational Engineering of Non‐van der Waals 2D Magnetene for Enhanced Oxygen Evolution and Reduction Reactions
Why this work is in the frame
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Bibliographic record
Abstract
Abstract Non‐van der Waals two‐dimensional materials containing exposed transition metal atoms are promising catalysts for green energy storage and conversion. For instance, hematene and ilmenene have been successfully applied as catalysts. Building on these reports, this work is the first investigation of recently synthesized magnetene towards the Oxygen Evolution Reaction (OER) and Oxygen Reduction Reaction (ORR). Using Density Functional Theory (DFT) calculations, we unveil the mechanism, performance and ideal conditions for OER and ORR on magnetene. With overpotentials of η OER =0.50 V and η ORR =0.41 V, the material is not only a bifunctional catalyst, but also superior to state‐of‐the‐art systems such as Pt and IrO 2 . Additionally, its catalytic properties can be further enhanced through engineering strategies such as point defects and in‐plane compression. It reaches η ORR =0.28 V at a compressive strain of only 2 %, while the presence of Ni boosts it to η OER =0.39 V and η ORR =0.31 V, comparable to many reported single‐atom catalysts. Overall, this work demonstrates that magnetene is a promising bifunctional catalyst for applications such as regenerative fuel cells and metal‐air batteries.
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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 it