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Adsorption

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22.09.2018

Adsorption of propane and propylene in zeolitic imidazolate framework ZIF-8 pore: periodic SCC-DFTB method

verfasst von: Benjawan Kaewruksa, Viwat Vchirawongkwin, Vithaya Ruangpornvisuti

Erschienen in: Adsorption | Ausgabe 7/2018

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Abstract

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.

Vorheriger Artikel Hydrogen adsorption of Ti-decorated boron nitride nanotube: a density functional based tight binding molecular dynamics study

Nächster Artikel Correction to: A reference high-pressure CO2 adsorption isotherm for ammonium ZSM-5 zeolite: results of an interlaboratory study

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Titel: Adsorption of propane and propylene in zeolitic imidazolate framework ZIF-8 pore: periodic SCC-DFTB method
verfasst von: Benjawan Kaewruksa
Viwat Vchirawongkwin
Vithaya Ruangpornvisuti
Publikationsdatum: 22.09.2018
Verlag: Springer US
Erschienen in: Adsorption / Ausgabe 7/2018
Print ISSN: 0929-5607
Elektronische ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-018-9978-6

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