Modulating Ti<i>t</i><sub>2g</sub>Orbital Occupancy in a Cu/TiO<sub>2</sub>Composite for Selective Photocatalytic CO<sub>2</sub>Reduction to CO
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Bibliographic record
Abstract
Abstract The electronic structure of composites plays a critical role in photocatalytic conversion, whereas it is challenging to modulate the orbital for an efficient catalyst. Herein, we regulated the t 2g orbital occupancy state of Ti to realize efficient CO 2 conversion by adjusting the amount of photo‐deposited Cu in the Cu/TiO 2 composite. For the optimal sample, considerable electrons transfer from the Cu d orbital to the Ti t 2g orbital, as proven by X‐ray absorption spectroscopy. The Raman spectra results also corroborate the electron enrichment on the Ti t 2g orbital. Further theoretical calculations suggested that the orbital energy of the Ti 3d orbital in TiO 2 is declined, contributing to accepting Cu 3d electrons. As a result, the Cu/TiO 2 composite exhibited an extremely high selectivity of 95.9 % for CO, and the productivity was 15.27 μmol g −1 h −1 , which is almost 6 times that of the original TiO 2 . Our work provides a strategy for designing efficient photocatalysis as a function of orbital regulation.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 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 it