Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage
2014 (English)In: International journal of hydrogen energy, ISSN 0360-3199, Vol. 39, no 6, 2560-2566 p.Article in journal (Refereed) Published
The hydrogen (H-2) 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 H-2 storage materials have also been studied. The binding of these lithium rich species (CLi3, 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 H-2 in the range of 0.25 eV-0.35 eV, which is suitable for an efficient H-2 storage.
Place, publisher, year, edition, pages
2014. Vol. 39, no 6, 2560-2566 p.
Hydrogen storage, Functionalization, Polylithiated, Molecular dynamics
IdentifiersURN: urn:nbn:se:kth:diva-143710DOI: 10.1016/j.ijhydene.2013.11.083ISI: 000331920100015ScopusID: 2-s2.0-84895058331OAI: oai:DiVA.org:kth-143710DiVA: diva2:708997
FunderFormasSwedish Research CouncilSwedish Energy Agency
QC 201403312014-03-312014-03-272014-03-31Bibliographically approved