Title of article
Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation
Author/Authors
O. and Assfour، نويسنده , , Bassem and Leoni، نويسنده , , Stefano and Yurchenko، نويسنده , , Sergei and Seifert، نويسنده , , Gotthard، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
9
From page
6005
To page
6013
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
Hydrogen storage , ZIFs , MP2 , GCMC
Journal title
International Journal of Hydrogen Energy
Serial Year
2011
Journal title
International Journal of Hydrogen Energy
Record number
1665572
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