First-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydrides
Yazarlar (4)
Gökhan Sürücü Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Ayşenur Gencer Karamanoğlu Mehmetbey Üniversitesi, Türkiye
Mehmet Işık Atilim University, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Hydrogen Energy (Q2) | ||
| Dergi ISSN | 0360-3199 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2019 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | 01-11-2019 |
| Cilt / Sayı / Sayfa | 44 / 57 / 30218–30225 | DOI | 10.1016/j.ijhydene.2019.09.201 |
| Makale Linki | https://hdl.handle.net/11492/1985 | ||
| Özet |
| In the present study, NaXH3 (X = Mn, Fe, Co) perovskite type hydrides have been investigated by performing first-principles calculation. The results of the structural optimizations show that all these compounds have negative formation energy implying the thermodynamic stability and synthesisability. The mechanical stability of these compounds has been studied with the elastic constants. Moreover, the polycrystalline properties like bulk modulus, Poisson's ratio, etc. have been obtained using calculated elastic constants of interest compounds. The electronic properties have been studied and band structures have been drawn with the corresponding partial density of states. These plots indicated that NaXH3 hydrides show metallic characteristics. The charge transfer characteristics in these compounds have been studied with the Bader partial charge analysis. The phonon dispersion curves and corresponding density … |
| Anahtar Kelimeler |
| Band structure | Dynamic stability | First principle calculation | Hydrogen storage | Perovskite type hydrides |
Science Direct
First-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydrides
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 187 |
| Scopus | 139 |