Revealing the new structure of B8N8 nanocage and comparison of hydrogen storage capacity

Revealing the new structure of B8N8 nanocage and comparison of hydrogen storage capacity

The new structure for B8N8 nanocage was revealed. This structure is completely different from the known structure. The structural properties of investigated structures were investigated and compared with each other. The new structure of B8N8 nanocage was characterized by IR and NMR spectrum. The siz...

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Veröffentlicht in:Chemical physics 2022-07, Vol.559, p.111540, Article 111540
Hauptverfasser: Nasif, Vesim, Sayin, Koray
Format: Artikel
Sprache:eng
Schlagworte:
B8N8 nanocage
Boron nitride
Hydrogen storage capacity
Molecular simulation analysis
Nano material
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Zusammenfassung:The new structure for B8N8 nanocage was revealed. This structure is completely different from the known structure. The structural properties of investigated structures were investigated and compared with each other. The new structure of B8N8 nanocage was characterized by IR and NMR spectrum. The size of known and new structure of B8N8 nanocage was determined as 42.63 and 43.80 nm, respectively. Electronic properties of structure of BN nanocage are investigated. Finally, hydrogen storage capacity is investigated and it can be said that the DOE target may be reached by the new structure of B8N8 nanocage.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2022.111540