Strain induced lithium functionalized graphane as a high capacity hydrogen storage material
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 101, no 10, 103907- p.Article in journal (Refereed) Published
Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane have been investigated by state-of-the-art first principles density functional theory. Molecular dynamics simulations have confirmed the stability of Li on graphane sheet when it is subject to 10% of tensile strain. Under biaxial asymmetric strain, the binding energy of Li of graphane (CH) sheet increases by 52% with respect to its bulk's cohesive energy. With 25% doping concentration of Li on CH sheet, the gravimetric density of hydrogen storage is found to reach up to 12.12 wt.%. The adsorption energies of H 2 are found to be within the range of practical H 2 storage applications.
Place, publisher, year, edition, pages
2012. Vol. 101, no 10, 103907- p.
Adsorption energies, Cohesive energies, Doping concentration, First-principles density functional theory, Functionalized, Gravimetric density, High capacity, Hydrogen storage capacities, Hydrogen storage materials, Molecular dynamics simulations, Strain effect
IdentifiersURN: urn:nbn:se:kth:diva-103667DOI: 10.1063/1.4751249ISI: 000309072800091ScopusID: 2-s2.0-84866028427OAI: oai:DiVA.org:kth-103667DiVA: diva2:561261
QC 201210182012-10-182012-10-172013-08-23Bibliographically approved