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Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage
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.
2014 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 39, no 6, 2560-2566 p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
Hydrogen storage, Functionalization, Polylithiated, Molecular dynamics
National Category
Energy Engineering
Identifiers
URN: urn:nbn:se:kth:diva-143710DOI: 10.1016/j.ijhydene.2013.11.083ISI: 000331920100015Scopus ID: 2-s2.0-84895058331OAI: oai:DiVA.org:kth-143710DiVA: diva2:708997
Funder
FormasSwedish Research CouncilSwedish Energy Agency
Note

QC 20140331

Available from: 2014-03-31 Created: 2014-03-27 Last updated: 2017-12-05Bibliographically approved

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De Sarkar, AbirAhuja, Rajeev
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