Selectively Adsorbed CO and O<sub>2</sub> on Transition-Metal-Incorporated Porphyrin
Bibliographic record
Abstract
High Resolution Image Download MS PowerPoint Slide We have investigated the adsorption of CO and O 2 on transition-metal (TM)-incorporated porphyrin. Our calculations show that one or more CO molecules can be adsorbed on the Sc-, Ti-, V-, Cr-, or Mn-incorporated porphyrin, while only one CO molecule is adsorbed on the Fe- or Co-incorporated porphyrin. In the case of O 2, only one O 2 molecule prefers to adsorb on the TM-incorporated porphyrin, regardless of TM. Moreover, O 2 is strongly bound to the Sc-, Ti-, V-, Cr-, or Mn-incorporated porphyrin compared with that of CO, while it is weakly bound to the Fe- or Co-incorporated porphyrin compared with that of CO. Such different binding behaviors can be explained by variations of the highest occupied molecular orbital (HOMO) level in the d-orbitals of TM-incorporated porphyrin. We find that the HOMO levels are shifted downward in the cases of O 2 adsorption on the Sc-, Ti-, and V-incorporated porphyrin and CO adsorption on the Fe- and Co-incorporated porphyrin, indicating the stronger binding energies between them. These studies can be useful to understand the capture of CO and O 2 by the TM-incorporated porphyrin.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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".