Ab initio study of the structural, mechanical, optoelectronic and thermo-physical properties of XGaH5 (X=Ba, Ca, and Mg) compounds for hydrogen storage applications
Yazarlar (2)
Çağatay Yamçıçıer Osmaniye Korkut Ata Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Hydrogen Energy (Q1) | ||
| Dergi ISSN | 0360-3199 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 09-2024 |
| Cilt / Sayı / Sayfa | 81 / 1 / 391–404 | DOI | 10.1016/j.ijhydene.2024.07.276 |
| Makale Linki | http://dx.doi.org/10.1016/j.ijhydene.2024.07.276 | ||
| Özet |
| The structural, mechanical, optical, thermo-physical, and electronic properties of the monoclinic XGaH5 (X = Ba, Ca, and Mg) used as hydrogen storage material were investigated in detail using the ab initio technique. Gravimetric hydrogen densities (5.1 wt % for the MgGaH5, 4.4 wt % for the CaGaH5, and 2.38 wt % for the BaGaH5), hydrogen desorption temperatures (29.05 K for the MgGaH5, 175.56 K for the CaGaH5, and 218.36 K for the BaGaH5) and enthalpies of formation (−0.039 eV/atom for the MgGaH5, -0.237 eV/atom for the CaGaH5 and -0.296 eV/atom for the BaGaH5) of these compounds were also calculated. As a result of electronic band structure calculations, band gap values for BaGaH5, CaGaH5, and MgGaH5 were obtained as 3.08 eV, 4.05 eV, and 3.61 eV, respectively. It is clear from the high band gap values that all three materials have insulator character. The second-order independent elastic … |
| Anahtar Kelimeler |
| Elastic properties | Electronic properties | Hydrogen storage | Optical properties | Structural properties |
Science Direct
Ab initio study of the structural, mechanical, optoelectronic and thermo-physical properties of XGaH5 (X=Ba, Ca, and Mg) compounds for hydrogen storage applications
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 52 |
| Scopus | 48 |
| Web of Science | 48 |