| Yazarlar |
Gökhan Sürücü
Kırşehir Ahi Evran Üniversitesi, Türkiye |
|
Ayşenur Gencer
Karamanoğlu Mehmetbey Üniversitesi, Türkiye |
Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi, Türkiye |
|
Hasan Hüseyin Güllü
Atılım Üniversitesi, Türkiye |
|
Mehmet Işık
Atılım Üniversitesi, Türkiye |
| Özet |
| Hydrogen storage is one of the attractive research interests in recent years due to the advantages of hydrogen to be used as energy source. The studies on hydrogen storage applications focus mainly on investigation of hydrogen storage capabilities of newly introduced compounds. The present paper aims at characterization of CaXH3 (X: Mn, Fe, or Co) perovskite-type hydrides for the first time to understand their potential contribution to the hydrogen storage applications. CaXH3 compounds have been investigated by density functional theory studies to reveal their various characteristics and hydrogen storage properties. CaXH3 compounds have been optimized in cubic crystal structure and the lattice constants of studied compounds have been obtained as 3.60, 3.50, and 3.48 angstrom for X: Mn, Fe, and Co compounds, respectively. The optimized structures have negative formation enthalpies pointing out that studied compounds are thermodynamically stable and could be synthesized experimentally. The gravimetric hydrogen storage densities of X: Mn, Fe, and Co compounds were found in as 3.09, 3.06, and 2.97 wt%, respectively. The revealed values for hydrogen storage densities indicate that CaXH3 compounds may be potential candidates for hydrogen storage applications. Moreover, various mechanical parameters of interest compounds like elastic constants, bulk modulus, and Poisson's ratio have been reported throughout the study. These compounds were found mechanically stable with satisfying Born stability criteria. Further analyses based on Cauchy pressure and Pugh criterion, showed that they have brittleness nature and relatively hard materials. In addition, the electronic characteristics, band structures, and associated partial density of states of CaXH3 hydrides have been revealed. The dynamic stability behavior of them was verified based on the phonon dispersion curves. |
| Anahtar Kelimeler |
| density functional theory, dynamical properties, electronic properties, hydrogen storage properties, mechanical properties, perovskite-type hydrides |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | INTERNATIONAL JOURNAL OF ENERGY RESEARCH |
| Dergi ISSN | 0363-907X |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 03-2020 |
| Cilt No | 44 |
| Sayı | 3 |
| Sayfalar | 2345 / 2354 |
| Doi Numarası | 10.1002/er.5062 |
| Makale Linki | https://onlinelibrary.wiley.com/doi/abs/10.1002/er.5062 |
| Atıf Sayıları | |
| SCOPUS | 78 |
| Google Scholar | 87 |
