In:
Physica Scripta, IOP Publishing, Vol. 98, No. 4 ( 2023-04-01), p. 045409-
Abstract:
Hydrogen, as a zero-carbon energy carrier, has attracted considerable attention of scientific community. Therefore, the development of hydrogen storage materials has always been a hot topic. Currently, there have been numerous researches on hydrogen storage performance of boron nanostructures decorated by alkaline-Earth atoms. Here based on first-principles calculations, a core–shell B 12 @Ca 14 structure with D 2 h symmetry has been proposed. Surprisingly, 14 Ca atoms in the metal shell of the B 12 @Ca 14 structure can form a good package for B 12 core without aggregation, thus forming a novel hydrogen storage material with all-metal atomic shell, which also provides a new idea for the research of hydrogen storage materials. Molecular dynamics simulation and vibration frequency analysis have been revealed the thermodynamic and kinetic stability of the B 12 @Ca 14 structure. The analysis of binary system illustrates that the structure can be used as a building block for nano-assembly. For the hydrogen storage performance of the structure, the research results show that the B 12 @Ca 14 structure can adsorb about 75 H 2 molecules, with a high hydrogen storage mass density of 18.0 wt%. What’s more, non-covalent interaction analysis verifies that H 2 molecules are adsorbed by weak interactions.
Type of Medium:
Online Resource
ISSN:
0031-8949
,
1402-4896
DOI:
10.1088/1402-4896/acc368
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
2023
detail.hit.zdb_id:
1477351-X
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