Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation |
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| Authors: | Bassem AssfourStefano Leoni Sergei YurchenkoGotthard Seifert |
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| Affiliation: | Technische Universität Dresden, Institut für Physikalische Chemie und Elektrochemie, Bergstr. 66b, D-01062 Dresden, Germany |
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| Abstract: | A multiscale approach is used to investigate the hydrogen adsorption in nanoporous Zeolite Imidazolate Frameworks (ZIFs) on varying geometries and organic linkers. Ab initio calculations are performed at the MP2 level to obtain correct interaction energies between hydrogen molecules and the ZIF structures. Subsequently, classical grand canonical Monte-Carlo (GCMC) simulations are carried out to obtain the hydrogen uptake of ZIFs at different thermodynamic conditions of pressure and temperature. |
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| Keywords: | Hydrogen storage ZIFs MP2 GCMC |
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