Theoretical insights into photo-induced electron transfer at BiOX (X = F, Cl, Br, I) (001) surfaces and interfaces
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Bibliographic record
Abstract
The electron transfer process (ETP) of a photocatalyst plays a crucial role in clarifying its photoelectrochemical catalytic mechanism. BiOX (X = F, Cl, Br, I) (001) surfaces display excellent photocatalytic performance due to the high separation efficiency of photogenerated electron-hole (e--h+) pairs in their own efficient internal electric field (IEF). The oxygen vacancies (OVs) on the surfaces could cause a change in localized electronic states, then improve the photocatalytic activity of BiOX. Here, the ETP at BiOX (001) surfaces with and without surface OVs were calculated and investigated using a DMol3 module based on density functional theory (DFT). The results showed that the electron transfer at the BiOX (001) surfaces and interfaces should be like this: firstly, the [-O-Bi-] layer at the interface received the photon energy, which made the electrons on the O atoms preferentially photo-induced to Bi atoms and left photo-induced holes on the interface O atoms. Then, the effective electrons on the interface Bi atoms were diffused to one- or multi- electron reactions, and at the same time, electrons from the bulk were transferred through the path of O → Bi → X → X → Bi → O on BiOX (001) surfaces under the IEF effect to interface O atoms, and consequently, maintain the stable proceeding of the photocatalytic reaction. More importantly, we found that the X atoms indeed played a key role in connecting the non-bonding interlayers of the BiOX nanocrystals and affecting the ETP on BiOX (001) surfaces as electron transmitters. The exploration of the OV introduction on BiOX (001) surfaces suggested that the OV-induced localized electronic states should increase the electron mobility and the charge carrier density to improve the photocatalytic activity of BiOX, especially for BiOCl and BiOBr. Our findings could provide new insight for deeply understanding the transfer and catalytic behaviour of photo-induced electrons at BiOX (001) surfaces and interfaces.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.003 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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