H2 Anion Interactions and Energy Calculations for Imidazolium based Ionic Liquids as Hydrogen Storage Materials
Yazarlar (2)
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
Prof. Dr. Fatih Ucun Süleyman Demirel Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(Diğer hakemli ulusal dergilerde yayınlanan tam makale)
|
||
| Dergi Adı | International Journal of Engineering Technologies | ||
| Dergi ISSN | 2149-0104 | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2016 |
| Cilt / Sayı / Sayfa | 2 / 1 / 1–7 | DOI | – |
| Makale Linki | https://dergipark.org.tr/tr/pub/ijet/issue/25818 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
|
||
| 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 H 2 involved to the interaction increased, the changes in the energy gap were calculated. The bonding interactions on the cation–anion and molecular n H 2 –anion were compared. |
| Anahtar Kelimeler |
