Theoretical investigation of hydrogen storage in metal-intercalated graphitic materials

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dc.creatorCobian, Manuel
dc.creatorIniguez, Jorge
dc.date2008-06-18
dc.date.accessioned2026-07-07T09:45:22Z
dc.date.available2026-07-07T09:45:22Z
dc.descriptionWe have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of various compositions as representative model systems. Our calculations suggest that alkaline earth metals can significantly enhance the hydrogen storage properties: for example, Be and Mg atoms would act as binding sites of three or four hydrogen molecules, with binding energies per H$_2$ in the 0.2--0.7 eV range, as required for applications. We also find that alkali and transition metals are not as effective in enhancing the storage capacity.
dc.description11 pages with 4 figures embedded. More information at http://www.icmab.es/dmmis/leem/jorge/
dc.identifierhttps://arxiv.org/abs/0806.3006
dc.identifierhttp://arxiv.org/abs/0806.3006
dc.identifierJ. Phys.: Condens. Matter 20 (2008) 285212
dc.identifierdoi:10.1088/0953-8984/20/28/285212
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/163172
dc.subjectMaterials Science
dc.titleTheoretical investigation of hydrogen storage in metal-intercalated graphitic materials
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