Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 101, no 24, 243902- p.Article in journal, Letter (Refereed) Published
Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure ofpolylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of ﬁrstprinciple DFT. Molecular dynamics have conﬁrmed the stability, while Bader charge analysisdescribes the bonding mechanism of OLi2 with CH. The binding energy of OLi2on CH sheet hasbeen found to be large enough to ensure its uniform distribution without any clustering. It has beenfound that each OLi2 unit can adsorb up to six H2 molecules resulting into a storage capacity of12.90 wt. % with adsorption energies within the range of practical H2storage application.
Place, publisher, year, edition, pages
USA, 2012. Vol. 101, no 24, 243902- p.
Research subject Physics and Astronomy specializing in Theoretical Physics
IdentifiersURN: urn:nbn:se:uu:diva-188884DOI: 10.1063/1.4772208ISI: 000312490000108OAI: oai:DiVA.org:uu-188884DiVA: diva2:579523