Ab initio study of lithium-doped graphane for hydrogen storage
2011 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 96, no 2, 27013- p.Article in journal (Refereed) Published
Based on the first-principle density functional calculations we predict that Li-doped graphane (prehydrogenated graphene) can be a potential candidate for hydrogen storage. The calculated Li-binding energy on graphane is significantly higher than the Li bulk's cohesive energy ruling out any possibility of cluster formations in the Li-doped graphane. Our study shows that even with very low concentration (5.56%) of Li doping, the Li-graphane sheet can achieve a reasonable hydrogen storage capacity of 3.23 wt.%. The van der Waals corrected H(2) binding energies fall within the range of 0.12-0.29 eV, suitable for practical H(2) storage applications.
Place, publisher, year, edition, pages
2011. Vol. 96, no 2, 27013- p.
IdentifiersURN: urn:nbn:se:uu:diva-161557DOI: 10.1209/0295-5075/96/27013ISI: 000295974600036OAI: oai:DiVA.org:uu-161557DiVA: diva2:457851