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 SO2 molecule onto boron phosphide (B12P12) and Ni-decorated B12P12 nanoclusters using density functional theory (DFT). While SO2 has weak physisorption on the surface of pristine B12P12 (–7.4 kJ/mol), high chemisorption is found in the case of Ni-decorated B12P12 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 SO2 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 B12P12 are highly sensitive for SO2 molecules, which is beneficial for design of sensitive sensor.
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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 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".