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Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation

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Title: Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation
Authors: Assfour, Bassem1, Leoni, Stefano1, Yurchenko, Sergei1, Seifert, Gotthard Gotthard.Seifert@chemie.tu-dresden.de
Source: International Journal of Hydrogen Energy. May2011, Vol. 36 Issue 10, p6005-6013. 9p.
Subjects: Hydrogen, Energy storage, Adsorption (Chemistry), Zeolites, Monte Carlo method, Thermodynamics, Pressure, Temperature, Nanostructured materials
Abstract: 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. [Copyright &y& Elsevier]
Copyright of International Journal of Hydrogen Energy is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 60238042
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation
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  Data: <searchLink fieldCode="AR" term="%22Assfour%2C+Bassem%22">Assfour, Bassem</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Leoni%2C+Stefano%22">Leoni, Stefano</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yurchenko%2C+Sergei%22">Yurchenko, Sergei</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Seifert%2C+Gotthard%22">Seifert, Gotthard</searchLink><i> Gotthard.Seifert@chemie.tu-dresden.de</i>
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Hydrogen+Energy%22">International Journal of Hydrogen Energy</searchLink>. May2011, Vol. 36 Issue 10, p6005-6013. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Hydrogen%22">Hydrogen</searchLink><br /><searchLink fieldCode="DE" term="%22Energy+storage%22">Energy storage</searchLink><br /><searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Zeolites%22">Zeolites</searchLink><br /><searchLink fieldCode="DE" term="%22Monte+Carlo+method%22">Monte Carlo method</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Pressure%22">Pressure</searchLink><br /><searchLink fieldCode="DE" term="%22Temperature%22">Temperature</searchLink><br /><searchLink fieldCode="DE" term="%22Nanostructured+materials%22">Nanostructured materials</searchLink>
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  Data: 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. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of International Journal of Hydrogen Energy is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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        Value: 10.1016/j.ijhydene.2011.02.044
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      – Code: eng
        Text: English
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        Type: general
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      – SubjectFull: Adsorption (Chemistry)
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      – SubjectFull: Zeolites
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      – SubjectFull: Thermodynamics
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      – SubjectFull: Pressure
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      – SubjectFull: Temperature
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      – SubjectFull: Nanostructured materials
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              Text: May2011
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