Recent advances in computational photocatalysis: A review
Bibliographic record
Abstract
Abstract Photocatalysis has been extensively developed in recent years. Along with the development of computational software and hardware technology, the idea of designing a novel material (such as photocatalytic materials) starting from computation/modelling methods is growing increasingly popular. The combination of computational methods and material design is known as material simulation. The most difficult task in material simulation is to solve the Schrödinger equation. Aiming to overcome this problem, a large variety of approaches have been implemented and a fundamental package has been developed, namely DFT. Based on the simulated results, the most of typical parameters in photocatalysis such as band gap, optical property, recombination of photogenerated charge carriers, as well as adsorption and its mechanism can be investigated and estimated. Moreover, other computation methods relevant to photocatalysis were also herein introduced, primarily including irradiation modelling (using RTE) in a photoreactor, mass transfer, photocatalytic reaction kinetics, and the evaluation of photocatalytic activity. Computation methods applied to photocatalysis using various fundamental and equations are reviewed with an emphasis on materials simulation using DFT.
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How this classification was reachedexpand
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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".