A Cationic MOF with High Uptake and Selectivity for CO2 due to Multiple CO2‐Philic Sites |
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| Authors: | Dr Hai‐Hua Wang Wen‐Juan Shi Prof Lei Hou Gao‐Peng Li Prof Zhonghua Zhu Yao‐Yu Wang |
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| Affiliation: | 1. Key Laboratory of Synthetic and Natural Functional Molecule Chemistry, of the Ministry of Education, Shaanxi Key Laboratory of Physico‐Inorganic Chemistry, College of Chemistry & Materials Science, Northwest University, Xi'an 710069 (P. R. China);2. School of Chemical Engineering, The University of Queensland, Brisbane 4072 (Australia) |
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| Abstract: | The reaction of N‐rich pyrazinyl triazolyl carboxyl ligand 3‐(4‐carboxylbenzene)‐5‐(2‐pyrazinyl)‐1H‐1,2,4‐triazole (H2cbptz) with MnCl2 afforded 3D cationic metal–organic framework (MOF) Mn2(Hcbptz)2(Cl)(H2O)]Cl ? DMF ? 0.5 CH3CN ( 1 ), which has an unusual (3,4)‐connected 3,4T1 topology and 1D channels composed of cavities. MOF 1 has a very polar framework that contains exposed metal sites, uncoordinated N atoms, narrow channels, and Cl? basic sites, which lead to not only high CO2 uptake, but also remarkably selective adsorption of CO2 over N2 and CH4 at 298–333 K. The multiple CO2‐philic sites were identified by grand canonical Monte Carlo simulations. Moreover, 1 shows excellent stability in natural air environment. These advantages make 1 a very promising candidate in post‐combustion CO2 capture, natural‐gas upgrading, and landfill gas‐purification processes. |
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| Keywords: | carbon dioxide capture manganese metal– organic frameworks microporous materials N O ligands |
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