Enhanced hydrogen storage of alkaline earth metal-decorated B
Alkaline earth metals
Bn clusters
DFT
Hydrogen storage
QTAIM
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
31 Jan 2024
31 Jan 2024
Historique:
received:
31
10
2023
accepted:
16
01
2024
medline:
31
1
2024
pubmed:
31
1
2024
entrez:
30
1
2024
Statut:
epublish
Résumé
Boron-based nanostructures hold significant promise for revolutionizing hydrogen storage technologies due to their exceptional properties and potential in efficiently accommodating and interacting with hydrogen molecules. In this paper, boron-based B Density functional theory (DFT) approach at ωB97XD/6-311++G(d,p) level of theory is employed to investigate the possibility of storing H
Identifiants
pubmed: 38291281
doi: 10.1007/s00894-024-05847-x
pii: 10.1007/s00894-024-05847-x
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
55Informations de copyright
© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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