Amorphous TiO2 as a Photocatalyst for Hydrogen Production: A DFT Study of Structural and Electronic Properties
Bibliographic record
Abstract
In recent years, photocatalytic splitting of water to produce hydrogen has attracted significant attention. Crystalline forms of titanium dioxide (TiO2) have been investigated for decades. Amorphous TiO2, although less expensive, has not been studied as thoroughly. This study investigates the structural and electronic properties of amorphous TiO2. Molecular dynamics simulations are used to prepare multiple amorphous TiO2 samples having different number of atoms. The structural analysis agrees well with the experimental data. Electronic properties of amorphous TiO2 are investigated through density functional theory calculations. Band gap characteristics of amorphous TiO2 are compared with experimental data for amorphous as well as crystalline (rutile and anatase) TiO2 phases. Analysis of electronic properties suggests that amorphous TiO2 may prove as a cheaper, more abundant, but somewhat less efficient photocatalyst as compared to crystalline TiO2.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".