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Strain induced lithium functionalized graphane as a high capacity hydrogen storage material
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.
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 101, no 10, 103907- p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
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
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Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-103667DOI: 10.1063/1.4751249ISI: 000309072800091Scopus ID: 2-s2.0-84866028427OAI: oai:DiVA.org:kth-103667DiVA: diva2:561261
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QC 20121018

Available from: 2012-10-18 Created: 2012-10-17 Last updated: 2017-12-07Bibliographically approved

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