Binding sites of water molecules on GaN (100) surface: DFT calculations
Bibliographic record
Abstract
Recently, preliminary experimental results of solar-to-hydrogen generation by wafer level InGaN nanowires were reported [Z. Mi et al. Nano Lett., 2011, 11 (6), pp 2353-2357]. In the present paper we report a theoretical investigation on the dissociation process of water molecules on wurtzite GaN (100) surface (M-Plane) using the density functional theory (DFT). We calculated the structure and energetic of the water adsorption, reaction barrier energies and pathway for water dissociation. The results suggest that the absorption of H2O is more favorable near Gallium atoms than near Nitrogen atoms and we determined the likely binding sites of water molecules on GaN (100) surface. We also analyzed a model for hydrogen evolution reaction on GaN (100) that involves three steps, where a water molecule first dissociates into a hydrogen atom plus the OH group, followed by the dissociation of the hydroxyl group, and finally the two hydrogen atoms recombine to form molecular hydrogen. For these reactions, the atomic positions and the reaction barriers were determined.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 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".