title: BC(3) sheet functionalized with lithium-rich species emerging as a reversible hydrogen storage material.
abstract: The decoration of a BC3 monolayer with the polylithiated molecules CLi4 and OLi2 has been extensively investigated to study the hydrogen-storage efficiency of the materials by first principles electronic structure calculations. The binding energies of both lithiated species with the BC3 substrate are much higher than their respective cohesive energies, which confirms the stability of the doped systems. A significant positive charge on the Li atom in each of the dopants facilitates the adsorption of multiple H2 molecules under the influence of electrostatic and van der Waals interactions. We observe a high H2 -storage capacity of 11.88 and 8.70 wt % for the BC3 -CLi4 and BC3 -OLi2 systems, respectively, making them promising candidates as efficient energy-storage systems.
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). tanveer.hussain@physics.uu.se.
authors.forename: Tanveer
authors.initials: T
authors.lastname: Hussain
authors.forename: Sudip
authors.initials: S
authors.lastname: Chakraborty
authors.forename: T W
authors.initials: TW
authors.lastname: Kang
authors.forename: Börje
authors.initials: B
authors.lastname: Johansson
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja
keywords: energy materials; first principles calculations; functionalization; hydrogen storage; lithium