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Hydrogen storage in the manganese containing metal-organic framework MOF-73
Department of Chemistry, University of Sussex.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
Department of Chemistry, University of Sussex.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
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2013 (English)In: Microporous and Mesoporous Materials, ISSN 1387-1811, E-ISSN 1873-3093, Vol. 165, no 1, p. 205-209Article in journal (Refereed) Published
Abstract [en]

Calculations have been performed to investigate the possibility for hydrogen adsorption in the manganese containing metal-organic framework MOF-73. A supercell of 348 atoms in total were employed and the computer code Aimpro with the LDA functional PW92 was used to relax the different structures in the study. The results clearly show that MOF-73 is a suitable candidate for hydrogen storage since the coordination/binding energy for a hydrogen molecule to the MOF structure falls in the range of a few tens of kJmol-1.

Place, publisher, year, edition, pages
2013. Vol. 165, no 1, p. 205-209
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-3745DOI: 10.1016/j.micromeso.2012.08.024Local ID: 1937bcf3-be4a-457e-983a-960ffcfcb7b9OAI: oai:DiVA.org:ltu-3745DiVA: diva2:976605
Note
Validerad; 2013; 20120904 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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