Theoretical investigation of hydrogen storage in metal-intercalated graphitic materials

Details Theoretical investigation of hydrogen storage in metal-intercalated graphitic materials Theoretical investigation of hydrogen storage in metal-intercalated graphitic materials

2008-06-18

arxiv.org/abs/0806.3006v1

J. Phys.: Condens. Matter 20 (2008) 285212

Physics

Condensed Matter

Materials Science

11 pages with 4 figures embedded. More information at http://www.icmab.es/dmmis/leem/jorge/

Scientific paper

10.1088/0953-8984/20/28/285212

We 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.

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