Adsorption of propane and propylene in zeolitic imidazolate framework ZIF-8 pore: periodic SCC-DFTB method
| Autor: | Benjawan Kaewruksa, Vithaya Ruangpornvisuti, Viwat Vchirawongkwin |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Hexagonal crystal system General Chemical Engineering 02 engineering and technology Surfaces and Interfaces General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Adsorption Chemical engineering chemistry Propane Molecule Diffusion flux 0210 nano-technology Zeolitic imidazolate framework |
| Zdroj: | Adsorption. 24:691-701 |
| ISSN: | 1572-8757 0929-5607 |
| DOI: | 10.1007/s10450-018-9978-6 |
| Popis: | Adsorptions of propane and propylene in the ZIF-8 pore, were studied using periodic SCC-DFTB method. Six and eleven adsorption configurations for propane and propylene molecules in the ZIF-8 pore, were respectively found. The adsorption energies based on the most stable configurations of propane (− 1.38 kcal/mol) and propylene (− 1.25 kcal/mol) in the ZIF-8 pore were obtained. Due to adsorption abilities of the ZIF-8 pore which can adsorb propane better than propylene, the ZIF-8 therefore differentiate diffusion flux of propane and propylene via hexagonal aperture. These results agree with ability of the ZIF-8 pore to separate propane/propylene mixture based on the principle of gas–solid partition. All the adsorption configurations of propane and propylene molecules and their adsorption energies are reported. |
| Databáze: | OpenAIRE |
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