Infrared and Computational Studies on Interactions of Carbon Dioxide and Titania Nanoparticles with Acetate Groups
Bibliographic record
Abstract
Understanding the nature of the interactions between growing colloidal nanoparticles and CO 2 molecules is of importance for designing and synthesizing well-defined oxide nanoarchitectures during sol−gel processing in supercritical CO 2 (scCO 2 ). In this research, attenuated total reflective Fourier transform infrared (ATR-FTIR) spectrometry was used for studying the interactions between CO 2 molecules and metal acetate bidentate groups. Freshly synthesized aerogels formed using Ti and Zr alkoxides were treated with CO 2 and subsequently depressurized to remove the strong infrared absorbance of bulk CO 2 . The IR spectra from the depressurized TiO 2 and ZrO 2 samples were compared to the IR spectra from the respective calcined samples showing that the ν 2 bending peak of the CO 2 split due to Lewis acid and base interactions. Further verification of the spectral assignments and the bonding analysis were obtained by theoretical calculations using the density functional theory (DFT) method and TiO 2 nanocluster models. This research demonstrates that the metal acetate group on the Ti and Zr polycondensates is CO 2 -philic, and therefore these colloidal particles can be stabilized in scCO 2 .
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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 | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| 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".