Understanding the mechanism of hydrogen adsorption into metal organic frameworks
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, T.-B. | - |
dc.contributor.author | Kim, D. | - |
dc.contributor.author | Choi, S.-H. | - |
dc.contributor.author | Yoon, J.H. | - |
dc.contributor.author | Choi, S.B. | - |
dc.contributor.author | Kim, J. | - |
dc.date.available | 2019-04-10T11:38:51Z | - |
dc.date.created | 2018-04-17 | - |
dc.date.issued | 2006 | - |
dc.identifier.issn | 0272-9172 | - |
dc.identifier.uri | http://scholarworks.bwise.kr/ssu/handle/2018.sw.ssu/33922 | - |
dc.description.abstract | Hydrogen adsorption mechanism into the porous metal-organic frameworks (MOFs) has been studied by density functional theory calculation. The selected functionals for the prediction of interaction energies between hydrogen and potential adsorption sites of MOFs were utilized after the evaluation with the various functionals for interaction energy of H2⋯C 6H6 model system. The adsorption energy of hydrogen molecule into MOFs was investigated with the consideration of the favorable adsorption sites and the orientations. We also calculated the second favorable adsorption sites by geometry optimization using every combination of two first absorbed hydrogen molecules. Based on the calculation of first and second adsorption sites and energies, it has been suggested that the hydrogen adsorption into MOFs follows a cooperative mechanism in which the initial metal sites initiate the propagation of the hydrogen adsorption on the whole frameworks. In addition, the interaction mode between the simple benzene ring with hydrogen is significantly changed when the benzene ring has been incorporated into the framework of MOFs. © 2006 Materials Research Society. | - |
dc.relation.isPartOf | Materials Research Society Symposium Proceedings | - |
dc.title | Understanding the mechanism of hydrogen adsorption into metal organic frameworks | - |
dc.type | Conference | - |
dc.type.rims | CONF | - |
dc.identifier.bibliographicCitation | 2005 MRS Fall Meeting, v.885, pp.209 - 214 | - |
dc.description.journalClass | 2 | - |
dc.identifier.scopusid | 2-s2.0-33747337556 | - |
dc.citation.conferenceDate | 2005-11-28 | - |
dc.citation.conferencePlace | Boston, MA | - |
dc.citation.endPage | 214 | - |
dc.citation.startPage | 209 | - |
dc.citation.title | 2005 MRS Fall Meeting | - |
dc.citation.volume | 885 | - |
dc.contributor.affiliatedAuthor | Kim, J. | - |
dc.type.docType | Conference Paper | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
Soongsil University Library 369 Sangdo-Ro, Dongjak-Gu, Seoul, Korea (06978)02-820-0733
COPYRIGHT ⓒ SOONGSIL UNIVERSITY, ALL RIGHTS RESERVED.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.