title: Hydrogen storage properties of light metal adatoms (Li, Na) decorated fluorographene monolayer.
abstract: Owing to its high energy density, the potential of hydrogen (H2) as an energy carrier has been immense, however its storage remains a big obstacle and calls for an efficient storage medium. By means of density functional theory (DFT) in spin polarized generalized gradient approximation (GGA), we have investigated the structural, electronic and hydrogen storage properties of a light alkali metal (Li, Na) functionalized fluorographene monolayer (FG). Metal adatoms bind to the FG with significantly high binding energy, much higher than their cohesive energies, which helps to achieve a uniform distribution of metal adatoms on the monolayer and consequently ensure reversibility. Due to a difference of electronegativities, each metal adatom transfers a substantial amount of its charge to the FG monolayer and attains a partial positive state, which facilitates the adsorption of multiple H2 molecules around the adatoms by electrostatic as well as van der Waals interactions. To get a better description of H2 adsorption energies with metal-doped systems, we have also performed calculations using van der Waals corrections. For both the functionalized systems, the results indicate a reasonably high H2 storage capacity with H2 adsorption energies falling into the range for the practical applications.
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Sweden. Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden. Centre for Theoretical and Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Qld 4072, Australia.
authors.forename: T
authors.initials: T
authors.lastname: Hussain
authors.forename: M S
authors.initials: MS
authors.lastname: Islam
authors.forename: G S
authors.initials: GS
authors.lastname: Rao
authors.forename: P
authors.initials: P
authors.lastname: Panigrahi
authors.forename: D
authors.initials: D
authors.lastname: Gupta
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja