Enhancing CO₂ selectivity in MOFs through a dual-ligand strategy: Experimental and theoretical insights
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Bibliographic record
Abstract
Carbon dioxide (CO₂) is a primary greenhouse gas, playing a significant role in global warming and climate change. In response, metal-organic frameworks (MOFs) have emerged as effective materials for CO₂ capture. This study focuses on the synthesis and characterization of mono and heterometallic Cd and Zn MOFs [Zn₂(DPTTZ)(OBA)₂] (IUST-2), [Cd(DPTTZ)(OBA)] (IUST-3), and [Cd₂Zn(DPTTZ)₀.₅(OBA)₃(H₂O)(HCOOH)] (IUST-4). A dual-ligand strategy was employed using 4,4′-oxybis(benzoic acid) (OBA) and 2,5-di(pyridine-4-yl)thiazolo[5,4- d ]thiazole (DPTTZ), with OBA acting as a rigid linker and DPTTZ providing nitrogen and sulfur heteroatoms to enhance gas adsorption. The presence of thiazole rings improves CO₂ selectivity through π-electron interactions and coordination with metal centers, contributing to higher adsorption efficiency. A sonochemical method was used to synthesize the MOFs, ensuring fast, eco-friendly production with uniform crystal growth. Among the synthesized MOFs, IUST-4 exhibited the highest CO₂ adsorption capacity, capturing 168 cm³ /g at 25°C. This superior performance is attributed to the synergistic interaction of Cd and Zn, which strengthens the coordination between CO₂ molecules and open metal sites. In addition, to validate the data and improve the analysis, theoretical studies indicated moderate interactions between CO₂ and the metal centers. These analyses were confirmed based on the Langmuir isotherm and Elovich kinetic models (R² > 0.95). Furthermore, DFT calculations revealed that IUST-4 exhibits the highest adsorption energy (-0.11 eV), outperforming IUST-2 (-0.06 eV) and IUST-3 (-0.05 eV). Additionally, IUST-4 maintained 86.1 % efficiency after ten adsorption-desorption cycles, demonstrating its stability and potential for industrial CO₂ capture applications. Overall, these findings highlight the potential of IUST-4 as a highly effective material for advancing CO₂ capture technologies in industrial applications. • A dual-ligand strategy employing 4, 4'‐oxy4′-oxy bis(benzoic acid) (OBA) and 2, 5-di (pyridine-4-yl) thiazole [5, 4-d] thiazole (DPTTZ) was used to fabricate mono- and heterometallic MOFs. • The DFT analysis revealed that IUST-4, which contains Cd and Zn, exhibited stronger adsorption energy of −0.11 eV for CO2 compared to IUST-2 (-0.05 eV) and IUST-3 (-0.06 eV). • Langmuir and Elovich models exhibited the best fitness and IUST-4 MOF showed 86.1 % stability over 10 repeated cycles.
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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 it