Tailoring Surface Frustrated Lewis Pairs of In<sub>2</sub>O<sub>3−</sub><i><sub>x</sub></i>(OH)<sub>y</sub> for Gas‐Phase Heterogeneous Photocatalytic Reduction of CO<sub>2</sub> by Isomorphous Substitution of In<sup>3+</sup> with Bi<sup>3+</sup>
Why this work is in the frame
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Bibliographic record
Abstract
Abstract Frustrated Lewis pairs (FLPs) created by sterically hindered Lewis acids and Lewis bases have shown their capacity for capturing and reacting with a variety of small molecules, including H 2 and CO 2 , and thereby creating a new strategy for CO 2 reduction. Here, the photocatalytic CO 2 reduction behavior of defect‐laden indium oxide (In 2 O 3− x (OH) y ) is greatly enhanced through isomorphous substitution of In 3+ with Bi 3+ , providing fundamental insights into the catalytically active surface FLPs (i.e., InOH···In) and the experimentally observed “volcano” relationship between the CO production rate and Bi 3+ substitution level. According to density functional theory calculations at the optimal Bi 3+ substitution level, the 6s 2 electron pair of Bi 3+ hybridizes with the oxygen in the neighboring InOH Lewis base site, leading to mildly increased Lewis basicity without influencing the Lewis acidity of the nearby In Lewis acid site. Meanwhile, Bi 3+ can act as an extra acid site, serving to maximize the heterolytic splitting of reactant H 2 , and results in a more hydridic hydride for more efficient CO 2 reduction. This study demonstrates that isomorphous substitution can effectively optimize the reactivity of surface catalytic active sites in addition to influencing optoelectronic properties, affording a better understanding of the photocatalytic CO 2 reduction mechanism.
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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 | 0.003 | 0.001 |
| Meta-epidemiology (narrow) | 0.002 | 0.003 |
| Meta-epidemiology (broad) | 0.003 | 0.001 |
| Bibliometrics | 0.002 | 0.010 |
| Science and technology studies | 0.001 | 0.007 |
| Scholarly communication | 0.000 | 0.004 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| 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