High ozone chemisorption by using metal–cluster complexes: a DFT study on the nickel-decorated B<sub>12</sub>P<sub>12</sub> nanoclusters
Bibliographic record
Abstract
In the present study, by using first-principle study within the density functional theory (DFT), we investigated the ozone (O 3 ) chemisorption on the surface of pristine and nickel-decorated B 12 P 12 nanoclusters. The important emphasis of this study is to follow changes in the electronic structures of the aforementioned nanoclusters upon adsorption of the O 3 molecule. Although we found strong chemisorption of O 3 on a pristine nanocluster (–282.7 kJ/mol), significant increases in adsorption were found by modifying the nanocluster’s surface. Firstly, we found there are three possible sites on the surface of the nanocluster for nickel (Ni) decoration. For each Ni-decorated nanocluster, we searched its potential for adsorption of O 3 by using quantum chemical calculations. Depending on the location of decorated Ni, we found considerable increased values of O 3 adsorption energy (–340.8, –376.8, and –382.4 kJ/mol). We carried out calculations by taking into account the values of adsorption energy, bond distance, dipole moment study, charge analysis, frontier orbital analysis, and density of states of all relaxed systems.
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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 | 0.002 | 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 | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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 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".