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Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments

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Title: Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments
Authors: Assfour, Bassem1, Seifert, Gotthard Gotthard.Seifert@chemie.tu-dresden.de
Source: Microporous & Mesoporous Materials. Sep2010, Vol. 133 Issue 1-3, p59-65. 7p.
Subjects: Adsorption (Chemistry), Hydrogen, Simulation methods & models, Monte Carlo method, Surface area, Mathematical models
Abstract: Abstract: In this work, grand canonical Monte Carlo (GCMC) simulations were performed to investigate the adsorption properties of H2 in 2D and 3D covalent organic frameworks (COFs) with different surface areas and different pore volumes. Good agreements between the simulated and the available experimental data from the literature have been found, indicating the reliability of the theoretical model. We showed also that the buoyancy correction for the adsorbed layer, suggested to correct the adsorbed amount is inadequate. In addition, this work demonstrates that the electrostatic interactions between H2 molecules and the COF framework play almost no role at 77 and 298K, while the pore volume and surface area have the dominant effect on the hydrogen storage uptake at high pressure. [Copyright &y& Elsevier]
Copyright of Microporous & Mesoporous Materials is the property of Elsevier B.V. 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: 51155692
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments
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  Data: <searchLink fieldCode="AR" term="%22Assfour%2C+Bassem%22">Assfour, Bassem</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="%22Microporous+%26+Mesoporous+Materials%22">Microporous & Mesoporous Materials</searchLink>. Sep2010, Vol. 133 Issue 1-3, p59-65. 7p.
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  Data: <searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen%22">Hydrogen</searchLink><br /><searchLink fieldCode="DE" term="%22Simulation+methods+%26+models%22">Simulation methods & models</searchLink><br /><searchLink fieldCode="DE" term="%22Monte+Carlo+method%22">Monte Carlo method</searchLink><br /><searchLink fieldCode="DE" term="%22Surface+area%22">Surface area</searchLink><br /><searchLink fieldCode="DE" term="%22Mathematical+models%22">Mathematical models</searchLink>
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  Data: Abstract: In this work, grand canonical Monte Carlo (GCMC) simulations were performed to investigate the adsorption properties of H2 in 2D and 3D covalent organic frameworks (COFs) with different surface areas and different pore volumes. Good agreements between the simulated and the available experimental data from the literature have been found, indicating the reliability of the theoretical model. We showed also that the buoyancy correction for the adsorbed layer, suggested to correct the adsorbed amount is inadequate. In addition, this work demonstrates that the electrostatic interactions between H2 molecules and the COF framework play almost no role at 77 and 298K, while the pore volume and surface area have the dominant effect on the hydrogen storage uptake at high pressure. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Microporous & Mesoporous Materials is the property of Elsevier B.V. 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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        Value: 10.1016/j.micromeso.2010.04.015
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      – Code: eng
        Text: English
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      – SubjectFull: Adsorption (Chemistry)
        Type: general
      – SubjectFull: Hydrogen
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      – SubjectFull: Simulation methods & models
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      – SubjectFull: Monte Carlo method
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      – SubjectFull: Surface area
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      – SubjectFull: Mathematical models
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