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- W4311808690 endingPage "20772" @default.
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- W4311808690 abstract "Here, we investigate the hydrogen storage performance of Li alkali metal-shrouded two-dimensional (2D) honeycomb borophene oxide (h-B3O) using the Tkatchenko–Scheffler method, an accurate and parameter-free method to determine the long-range van der Waals interactions. Each Li atom can strongly bind three H2 molecules to the substrate with an average adsorption energy of −0.22 eV/H2, and the theoretical weight density of the Li-shrouded h-B3O structure can reach 9.84 wt %. In particular, a maximum hydrogen storage capacity of 12.71 wt % is achievable by moderately increasing the external pressure. Lattice thermal conductivity calculations show efficient thermal transport and good adsorption/desorption behavior of H2 molecules. Furthermore, the study of possible defects in the material showed that the hydrogen storage performance of the Li-shrouded h-B3O nanosheet is insensitive to the presence of defects in the material, which has important implications for its experimental synthesis. Our findings indicate that Li-shrouded 2D h-B3O is a promising material for reversible H2 storage." @default.
- W4311808690 created "2022-12-28" @default.
- W4311808690 creator A5039135711 @default.
- W4311808690 creator A5043130458 @default.
- W4311808690 creator A5081272438 @default.
- W4311808690 date "2022-12-07" @default.
- W4311808690 modified "2023-10-16" @default.
- W4311808690 title "Ab Initio Study of High-Capacity Hydrogen Storage in Lithium-Shrouded Honeycomb Borophene Oxide Nanosheet" @default.
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- W4311808690 doi "https://doi.org/10.1021/acs.jpcc.2c06621" @default.
- W4311808690 hasPublicationYear "2022" @default.
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