title: Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage.
abstract: First-principles electronic structure calculations were carried out on hexagonal boron nitride (h-BN) sheets functionalized with small molecules, such as OLi, ONa, and Li2F, to study their hydrogen (H2) storage properties. We found that OLi and ONa strongly adsorb on h-BN sheets with reasonably large inter-adsorbent separations, which is desirable for H2storage. Ab initio molecular dynamics (MD) simulations further confirmed the structural stability of OLi-BN and ONa-BN systems at 400 K. On the other hand, Li2F molecules form clusters over the surface of h-BN at higher temperatures. We performed a Bader charge investigation to explore the nature of binding between the functionalized molecules and h-BN sheets. The density of states (DOS) revealed that functionalized h-BN sheets become metallic with two-sided coverage of each type of molecules. Hydrogenation of OLi-BN and ONa-BN revealed that the functionalized systems adsorb multiple H2molecules around the Li and Na atoms, with H2adsorption energies ranging from 0.20 to 0.28 eV, which is desirable for an efficient H2storage material.
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, SE-751 20, Uppsala, Sweden.
authors.forename: Syeda Rabab
authors.initials: SR
authors.lastname: Naqvi
authors.affiliation: Department of Physics, University of Basel, Basel-, 4056, Switzerland.
authors.forename: Gollu Sankar
authors.initials: GS
authors.lastname: Rao
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, SE-751 20, Uppsala, Sweden.
authors.forename: Wei
authors.initials: W
authors.lastname: Luo
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, SE-751 20, Uppsala, Sweden.|Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44, Stockholm, Sweden.
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja
authors.affiliation: Centre for Theoretical and Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, QLD 4072, Australia.
authors.forename: Tanveer
authors.identifier: http://orcid.org/0000-0002-0018-8547
authors.initials: T
authors.lastname: Hussain
keywords: electronic properties; functionalization; hydrogenation; nanosheets; structural stability