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Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 101, no 24, 243902- p.Article in journal (Refereed) Published
Abstract [en]

Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of first principle DFT. Molecular dynamics have confirmed the stability, while Bader charge analysis describes the bonding mechanism of OLi2 with CH. The binding energy of OLi2 on CH sheet has been found to be large enough to ensure its uniform distribution without any clustering. It has been found that each OLi2 unit can adsorb up to six H-2 molecules resulting into a storage capacity of 12.90 wt. % with adsorption energies within the range of practical H-2 storage application.

Place, publisher, year, edition, pages
2012. Vol. 101, no 24, 243902- p.
Keyword [en]
Hypervalent 1st-Row Molecules, Decorated Graphene, Ab-Initio, Nanostructures, Cli6
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URN: urn:nbn:se:kth:diva-116428DOI: 10.1063/1.4772208ISI: 000312490000108Scopus ID: 2-s2.0-84871307261OAI: oai:DiVA.org:kth-116428DiVA: diva2:589905
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QC 20130121

Available from: 2013-01-21 Created: 2013-01-18 Last updated: 2017-12-06Bibliographically approved

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