Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium
Puspamitra Panigrahi, Ashok Kumar, Hyeonhu Bae, Hoonkyung Lee, Rajeev Ahuja, Tanveer Hussain
Abstract
By using first principles density functional theory simulations, we report detailed geometries, electronic structures and hydrogen (H<sub>2</sub>) storage properties of boron nitride nanotubes (BNNTs) doped with selective polylithiated molecules (CLi<sub>2</sub>).
Topics & Concepts
Hydrogen storageBoron nitrideMaterials scienceNanotechnologyDensity functional theoryDopingBoronHydrogenNitrideMoleculeChemical engineeringComputational chemistryChemistryOptoelectronicsOrganic chemistryLayer (electronics)EngineeringBoron and Carbon Nanomaterials ResearchHydrogen Storage and MaterialsMXene and MAX Phase Materials