Metal Exchange Boosts the CO2 Selectivity of Metal Organic Frameworks Having Zn-Oxide Nodes
| Autor: | Seda Keskin, Gokay Avci, Cigdem Altintas |
|---|---|
| Přispěvatelé: | Avcı, Seda Keskin (ORCID 0000-0001-5968-0336 & YÖK ID 40548), Avcı, Gökay, Altıntaş, Çiğdem, College of Engineering, Graduate School of Sciences and Engineering, Department of Materials Science and Engineering, Department of Chemical and Biological Engineering |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Oxide 02 engineering and technology 010402 general chemistry Vacuum swing adsorption 01 natural sciences Article Metal Partial charge chemistry.chemical_compound Adsorption Gas separation Physical and Theoretical Chemistry Carbon dioxide Chromium Gas adsorption II-VI semiconductors Metal-organic frameworks Monte Carlo methods Organic polymers Organometallics Oxide minerals Pore size Separation Zinc oxide Chemistry Nanoscience and nanotechnology Science and technology 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy Chemical engineering chemistry visual_art visual_art.visual_art_medium Metal-organic framework 0210 nano-technology Selectivity |
| Zdroj: | Journal of Physical Chemistry C The Journal of Physical Chemistry. C, Nanomaterials and Interfaces |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.1c03630 |
| Popis: | A large number of metal organic frameworks (MOFs) synthesized to date have nodes with a Zn metal, and a detailed understanding of their gas separation efficiency upon metal exchange is needed to pave the way for designing the next generation of MOFs. In this work, we implemented a protocol to identify MOFs with Zn nodes out of 10,221 MOFs and classified them into two main groups. Depending on the pore properties and adsorption selectivities, two MOFs from IRMOFs and two MOFs from ZnO-MOFs were selected. The metal atom (Zn) of the selected four MOFs was exchanged with eight different metals (Cd, Co, Cr, Cu, Mn, Ni, Ti, and V), and 32 different metal-exchanged MOFs (M-MOFs) were obtained. By performing grand canonical Monte Carlo simulations, we investigated the influence of the metal type on the CO2/H-2 and CO2/CH4 separation performances of these 32 M-MOFs. Physical properties of the MOFs such as the pore size and surface area, and chemical properties such as the partial charges of the atoms in the framework were investigated to understand the effect of metal exchange on the gas adsorption and separation performances of materials. Exchange of Zn with V and Cr led to a remarkable increase in the CO2 uptakes of selected MOFs and these increases were reflected on the adsorption selectivity, working capacity, and the adsorbent performance score of MOFs. The exchange of Zn with V increased the selectivity of one of the MOFs from 119 to 355 and the adsorbent performance score from 70 to 444 mol/kg, while for another MOF, exchange of Zn with Cr increased the selectivity from 161 to 921 and the adsorbent performance score from 162 to 1233 mol/kg under the condition of vacuum swing adsorption. The molecular level insights we provided to explain the improvement in the gas separation performances of M-MOFs will serve as a guide to design materials with exceptional CO2 separation performances. European Union (EU); Horizon 2020; European Research Council (ERC); ERC-2017-Starting Grant; Research and Innovation Program; COSMOS |
| Databáze: | OpenAIRE |
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