Structural changes and CO<sub>2</sub> adsorption performance in Zn<sub>2</sub>(BDC)<sub>2</sub>DABCO metal-organic framework under high-pressure and high-temperature conditions
Bibliographic record
Abstract
As a class of novel hybrid porous materials, metal-organic frameworks (MOFs) exhibit highly diversified and reversible CO2 adsorption capabilities. Zn2(BDC)2DABCO (BDC = 1,4-benzenedicarboxylate; DABCO = triethylenediamine) attracted extensive attentions as a flexible MOF, which exbibits structural changes stimulated by the interactions with different guests and the variation of temperature or pressure. Although the activated Zn2(BDC)2DABCO was reported to be amorphized at 0.1 GPa in non-penetrating pressure transmitting medium previously, this work successfully investigated the structural changes of this MOF at higher pressure by in situ synchrotron powder X-ray diffraction and Raman spectroscopies. An irreversible phase transition was observed at a pressure < 0.36 GPa, which was attributed to the flexibility of the BDC linker and Zn2 paddle-wheel unit. Furthermore, as the CO2 adsorption performance of MOFs could be enhanced by pressure induced structural changes, the CO2 adsorption of Zn2(BDC)2DABCO was investigated under high pressure using in situ Raman and Fourier transform inferred spectroscopies. Continuous contraction of unit cell without obvious phase transition was observed, accompanied by the emergence of two CO2 adsorption sites above 0.79 GPa. The CO2-loaded Zn2(BDC)2DABCO was also studied at 1.13 GPa with increasing temperature to the melting point of CO2 where CO2 adsorption enhancement was observed. These findings provide new insights into the mechanisms of pressure stimulated structural changes and the CO2 adsorption of MOFs across a broad pressure–temperature range.
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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) | 0.000 | 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) | 0.001 | 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 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".