| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1279530 | International Journal of Hydrogen Energy | 2011 | 9 Pages |
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Bassem Assfour, Stefano Leoni, Sergei Yurchenko, Gotthard Seifert,