H2-Anion Interactions and Energy Calculations for Imidazolium-based Ionic Liquids as Hydrogen Storage Materials
Yükleniyor...
Tarih
2016-03-23
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
İstanbul Gelişim Üniversitesi Yayınları / Istanbul Gelisim University Press
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The aims of this study are to explore the molecular hydrogen-anion interactions and assess the energy calculations in imidazolium-based compounds. The stable modes were structurally discussed after the achieving optimizations by density functional theory. It is concluded that the interaction energies were very weak against the strong interaction lengths. The impacts of the loaded molecular hydrogen to the imidazolium-based structure were discussed by the frontier molecular orbital analysis. While the amounts of H2 involved to the interaction increased, the changes in the energy gap were calculated. The bonding interactions on the cation–anion and molecular nH2–anion were compared.
Açıklama
DOI: 10.19072/ijet.56145
Anahtar Kelimeler
Research Subject Categories::TECHNOLOGY
