Photocatalytic splitting of water on g-C<sub>3</sub>N<sub>4</sub>-based single-atom Pt catalysts with stable “sandwich” structure: a combined first principles and semi-empirical investigation
Bibliographic record
Abstract
Solar-to-hydrogen energy conversion is a promising strategy to solve environmental pollution and energy crisis by utilizing photocatalytic water splitting. In this work, a “sandwich” structure of g-C3N4-based single-atom platinum (Pt) catalyst for photocatalytic water splitting is proposed and investigated using a combined first principles and semi-empirical study method. The calculation results indicate that, without any co-catalyst, the photogenerated holes in the valence band of BL-g-C3N4 cannot oxidize H2O to O2, and its oxygen evolution reaction (OER) performance is not better than that of the pristine monolayer g-C3N4. Significantly, the photogenerated holes in the valence band of the “sandwich”-structured photocatalyst g-C3N4–Pt1–g-C3N4 can oxidize H2O to O2 without any co-catalyst. That is, the OER performance of g-C3N4–Pt1–g-C3N4 is better than that of the pristine g-C3N4 and the pristine bilayer-g-C3N4 (BL-g-C3N4). However, it can be found that the introduction of single Pt atom confinement in the BL-g-C3N4 cannot effectively reduce hydrogen evolution reaction (HER) energy barrier or improve the hydrogen evolution kinetics of BL-g-C3N4. In other words, the introduction of the confined single Pt atom in the BL-g-C3N4 not only fails to improve HER performance of BL-g-C3N4, but deteriorates HER catalytic performance of BL-g-C3N4. These findings provide some theoretical insights for engineers to prepare photocatalysts with higher activity and stability.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 source (direct Gemma or distilled Codex), 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".