Selective CO2 adsorption and theoretical simulation of a stable Co(ii )-based metal–organic framework with tunable crystal size
| Autor: | Baolei Zhou, Jingping Zhang, Wenliang Li, Lei Zhou, Xiaoying Zhang, Zheng Cui, Bowen Qin |
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| Rok vydání: | 2019 |
| Předmět: |
Ligand
Sorption 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Crystallography Adsorption chemistry Selective adsorption Molecule General Materials Science Metal-organic framework 0210 nano-technology Benzoic acid Triazine |
| Zdroj: | CrystEngComm. 21:1564-1569 |
| ISSN: | 1466-8033 |
| Popis: | A three-fold interpenetrated metal–organic framework [Co2(OBA)4(PTD)·3DMF·CH3CH2OH·5H2O]n (1) has been synthesized by utilizing 4,4′-oxybis(benzoic acid) (H2OBA) as the linker, 6-(pyridin-4-yl)-1,3,5-triazine-2,4-diamine (PTD) as the ligand, and CoCl2·6H2O via solvothermal method. Compound 1 exhibits not only a high uptake capacity for CO2 molecules with an estimated high sorption heat (50.6 kJ mol−1 at zero loading), but also a significant selective adsorption of CO2 over CH4, which may be ascribed to the presence of proper-sized pores with high polarity, amine groups and triazine rings of PTD linker decorating the pores. Meanwhile, the Grand Canonical Monte Carlo (GCMC) simulations of CO2 adsorption of compound 1 demonstrate that CO2 molecules are preferentially adsorbed around the PTD ligands. Furthermore, complex 1 displays a relatively high adsorption capacity of H2 (101.7 cm3 g−1 at 1 bar) under 77 K. |
| Databáze: | OpenAIRE |
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