Lithium-Decorated Borospherene B₄₀: A Promising Hydrogen Storage Medium.

ABSTRACT: The recent discovery of borospherene B₄₀ marks the onset of a new kind of boron-based nanostructures akin to the C₆₀ buckyball, offering opportunities to explore materials applications of nanoboron. Here we report on the feasibility of Li-decorated B₄₀ for hydrogen storage using the DFT calculations. The B₄₀ cluster has an overall shape of cube-like cage with six hexagonal and heptagonal holes and eight close-packing B₆ triangles. Our computational data show that Li_m&B₄₀(1-3) complexes bound up to three H₂ molecules per Li site with an adsorption energy (AE) of 0.11-0.25 eV/H₂, ideal for reversible hydrogen storage and release. The bonding features charge transfer from Li to B₄₀. T

SUBMITTER: Bai H 

PROVIDER: S-EPMC5067665 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature