Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage

T. Hussain, A. De Sarkar, R. Ahuja

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)


The hydrogen (H2) storage capacity of defected graphane (CH) functionalized by polylithiated species CLi3 and CLi4 has been investigated by means of first-principles DFT calculations. The stability and electronic structures of these potential H2 storage materials have also been studied. The binding of these lithium rich species (CLi 3, CLi4) to the CH sheet has been found to be strong enough to avoid clustering. The nature of bonding in C-Li and C-C has been revealed by Bader charge analysis. It has been found that when both sides of CH sheet are functionalized by polylithiated species, a storage capacity of more than 13 wt% can be achieved with adsorption energies of H2 in the range of 0.25 eV-0.35 eV, which is suitable for an efficient H2 storage. © 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights.
Original languageEnglish
Pages (from-to)2560-2566
Number of pages7
JournalInternational Journal of Hydrogen Energy
Issue number6
Publication statusPublished - 14 Feb 2014
Externally publishedYes


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