title: Lithium-Decorated Borospherene B40: A Promising Hydrogen Storage Medium.
abstract: The recent discovery of borospherene B40marks the onset of a new kind of boron-based nanostructures akin to the C60buckyball, offering opportunities to explore materials applications of nanoboron. Here we report on the feasibility of Li-decorated B40for hydrogen storage using the DFT calculations. The B40cluster has an overall shape of cube-like cage with six hexagonal and heptagonal holes and eight close-packing B6triangles. Our computational data show that Lim&B40(1-3) complexes bound up to three H2molecules 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. The first 18 H2in Li6&B40(3) possess an AE of 0.11-0.18 eV, corresponding to a gravimetric density of 7.1 wt%. The eight triangular B6corners are shown as well to be good sites for Li-decoration and H2adsorption. In a desirable case of Li14&B40-42 H2(8), a total of 42 H2molecules are adsorbed with an AE of 0.32 eV/H2for the first 14 H2and 0.12 eV/H2for the third 14 H2. A maximum gravimetric density of 13.8 wt% is achieved in 8. The Li-B40-nH2system differs markedly from the previous Li-C60-nH2and Ti-B40-nH2complexes.
authors.affiliation: Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Bai
authors.affiliation: Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China.
authors.forename: Bing
authors.initials: B
authors.lastname: Bai
authors.affiliation: Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China.
authors.forename: Lin
authors.initials: L
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Huang
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, Shanxi, China.
authors.forename: Yue-Wen
authors.initials: YW
authors.lastname: Mu
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, Shanxi, China.|State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006, Shanxi, China.
authors.forename: Hua-Jin
authors.initials: HJ
authors.lastname: Zhai
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, Shanxi, China.
authors.forename: Si-Dian
authors.initials: SD
authors.lastname: Li