Nickel-decorated B<sub>12</sub>P<sub>12</sub> nanoclusters as a strong adsorbent for SO<sub>2</sub> adsorption: Quantum chemical calculations
Bibliographic record
Abstract
In this study, we have researched the interaction of SO 2 molecule onto boron phosphide (B 12 P 12 ) and Ni-decorated B 12 P 12 nanoclusters using density functional theory (DFT). While SO 2 has weak physisorption on the surface of pristine B 12 P 12 (–7.4 kJ/mol), high chemisorption is found in the case of Ni-decorated B 12 P 12 depending on the location of the Ni-decorated atom (–140.9, –167.7, and –166.5 kJ/mol). We found three major sites for appropriate decoration of Ni on the surface of a nanocluster, so we tried to find the maximum SO 2 adsorption of this modified surface by taking into account the calculations of adsorption energy, bond distance, dipole moment study, charge analysis, frontier orbital analysis, and density of states of all relaxed systems. Our observations reveal that Ni-decorated B 12 P 12 are highly sensitive for SO 2 molecules, which is beneficial for design of sensitive sensor.
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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) | 0.001 | 0.001 |
| 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 | 0.001 | 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".