Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities
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Abstract
In the present work, we have systematically investigated the structural, electronic, vibrational, and H2 storage properties of a layered 2H boron sulfide (2H-BS) monolayer using spin-polarized density functional theory (DFT). The pristine BS monolayer shows semiconducting behavior with an indirect bandgap of 2.83 eV. Spin-polarized DFT with van der Waals correction suggests that the pristine BS monolayer has weak binding strength with H2 molecules, but the binding energy can be significantly improved by alkali metal functionalization. A system energy study indicates the strong bonding of alkali metals with the BS monolayer. The Bader charge analysis also concludes that a considerable charge is transferred from the metal to the BS monolayer surface, which was further confirmed by the iso-surface charge density profile. All functionalized alkali metals form cations that can bond multiple H2 molecules with sufficient binding energies, which are excellent for H2 storage applications. An ideal range of adsorption energy and practicable desorption temperature promises the ability of the alkali metal functionalized BS monolayer as an efficient material for hydrogen storage.
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