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

Nasif V., SAYIN K.

CHEMICAL PHYSICS, cilt.559, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 559
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.chemphys.2022.111540
  • Dergi Adı: CHEMICAL PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: B N-8 (8 )nanocage, Boron nitride, Nano material, Molecular simulation analysis, Hydrogen storage capacity, DENSITY-FUNCTIONAL THEORY, BORON, NANOTUBES
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

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.