Crumpled graphene as a hydrogen storage media: Atomistic simulation

The storage of molecular hydrogen in a 3D realistic carbon structure — crumpled graphene under various conditions is investigated by molecular dynamics. The action of hydrostatic pressure and temperature are systematically investigated. It is revealed that the capacity of hydrogen storage of the cru...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2020-04, Vol.583, p.412020, Article 412020
Main Authors: Krylova, Karina A., Baimova, Julia A., Lobzenko, Ivan P., Rudskoy, Andrey I.
Format: Article
Language:English
Subjects:
Crumpled graphene
Deformation
Dehydrogenation
Fluid dynamics
Graphene
Hydrogen
Hydrogen storage
Hydrostatic compression
Hydrostatic pressure
Molecular dynamics
Temperature
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Summary:The storage of molecular hydrogen in a 3D realistic carbon structure — crumpled graphene under various conditions is investigated by molecular dynamics. The action of hydrostatic pressure and temperature are systematically investigated. It is revealed that the capacity of hydrogen storage of the crumpled graphene can be extended by decreasing the temperature and increasing the applied hydrostatic pressure. These results suggest possibilities in controlling the hydrogen storage of crumpled graphene and highlight the influence of hydrostatic compression and temperature for the dehydrogenation process. •Sorption capacity of the crumpled graphene increases due to hydrostatic compression.•Process of dehydrogenating crumpled graphene is temperature dependent.•The compressive strain increases the temperature at which the dehydrogenation begins.•The obtained results can be used to develop technologies for hydrogen storage.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2020.412020