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|Title:||Strain effects on hydrogen storage capability of metal-decorated graphene: A first-principles study||Authors:||Zhou, M.
|Issue Date:||6-Sep-2010||Citation:||Zhou, M., Lu, Y., Zhang, C., Feng, Y.P. (2010-09-06). Strain effects on hydrogen storage capability of metal-decorated graphene: A first-principles study. Applied Physics Letters 97 (10) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.3486682||Abstract:||We report an investigation on strain-engineered adsorption of metal atoms on graphene and hydrogen storage capabilities of metal-decorated graphene by using first-principles approach based on density functional theory. We show that an applied strain not only stabilizes the supported metal atoms and prevents them from clustering but further increases the hydrogen storage capacity. Specifically, a tensile strain of 10% in graphene increases the adsorption energy of Li (Ti) atom by around 75% (71%) and the gravimetric density of hydrogen storage up to 15.4 wt % (9.5 wt %), with a binding energy of ∼0.2 eV/ H2. © 2010 American Institute of Physics.||Source Title:||Applied Physics Letters||URI:||http://scholarbank.nus.edu.sg/handle/10635/98030||ISSN:||00036951||DOI:||10.1063/1.3486682|
|Appears in Collections:||Staff Publications|
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