Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks
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| Title: | Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks |
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| Authors: | Assfour, Bassem1, Seifert, Gotthard Gotthard.Seifert@chemie.tu-dresden.de |
| Source: | Chemical Physics Letters. Apr2010, Vol. 489 Issue 1-3, p86-91. 6p. |
| Subjects: | Hydrogen, Adsorption (Chemistry), Porous materials, Molecular dynamics, Simulation methods & models, Pressure, Benzene |
| Abstract: | Abstract: Covalent organic frameworks (COF) are nano porous structures constructed solely from strong covalent bonds. Due to the high thermal stability, very low density and high surface area, they generate significant interest for their potential application as hydrogen storage materials. Molecular dynamics simulations were applied to check the stability of COFs under hydrogen pressure and to determine the position of preferential hydrogen sites in 2D and 3D COFs. We find that the most favoured adsorption site of is on benzene rings in the organic linkers as well as the can adsorb near boron–oxygen networks. The adsorption interaction energy for COFs is found to be . [Copyright &y& Elsevier] |
| Copyright of Chemical Physics Letters 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 |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 48816237 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks – Name: Author Label: Authors Group: Au 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> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Apr2010, Vol. 489 Issue 1-3, p86-91. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Hydrogen%22">Hydrogen</searchLink><br /><searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Porous+materials%22">Porous materials</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Simulation+methods+%26+models%22">Simulation methods & models</searchLink><br /><searchLink fieldCode="DE" term="%22Pressure%22">Pressure</searchLink><br /><searchLink fieldCode="DE" term="%22Benzene%22">Benzene</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: Covalent organic frameworks (COF) are nano porous structures constructed solely from strong covalent bonds. Due to the high thermal stability, very low density and high surface area, they generate significant interest for their potential application as hydrogen storage materials. Molecular dynamics simulations were applied to check the stability of COFs under hydrogen pressure and to determine the position of preferential hydrogen sites in 2D and 3D COFs. We find that the most favoured adsorption site of is on benzene rings in the organic linkers as well as the can adsorb near boron–oxygen networks. The adsorption interaction energy for COFs is found to be . [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Chemical Physics Letters 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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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.cplett.2010.02.046 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 86 Subjects: – SubjectFull: Hydrogen Type: general – SubjectFull: Adsorption (Chemistry) Type: general – SubjectFull: Porous materials Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Simulation methods & models Type: general – SubjectFull: Pressure Type: general – SubjectFull: Benzene Type: general Titles: – TitleFull: Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Assfour, Bassem – PersonEntity: Name: NameFull: Seifert, Gotthard IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 04 Text: Apr2010 Type: published Y: 2010 Identifiers: – Type: issn-print Value: 00092614 Numbering: – Type: volume Value: 489 – Type: issue Value: 1-3 Titles: – TitleFull: Chemical Physics Letters Type: main |
| ResultId | 1 |
