Investigation of structural, electronic, elastic, vibrational, thermodynamic, and optical properties of Mg2NiH4 and Mg2RuH4 compounds used in hydrogen storage
Yazarlar (2)
Çağatay Yamçıçıer Osmaniye Korkut Ata University, 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 | Journal of Energy Storage (Q1) | ||
| Dergi ISSN | 2352-152X Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 04-2024 |
| Cilt / Sayı / Sayfa | 84 / 1 / 110883–0 | DOI | 10.1016/j.est.2024.110883 |
| Makale Linki | http://dx.doi.org/10.1016/j.est.2024.110883 | ||
| Özet |
| Abstract Structural, electronic, elastic, vibrational, thermodynamic, and optical properties of Mg 2 XH 4 (X= Ni, Ru) compounds were investigated using density functional theory in the presence of zero temperature and pressure. Under ambient conditions, the Mg 2 NiH 4 crystallizes in an orthorhombic type structure with space group Pccn and there are 56 atoms in its unit cell. Mg 2 RuH 4 crystallizes in an orthorhombic type structure with space group Cmcm and contains 28 atoms in its unit cell. In addition, electronic band structure calculations were made for the orthorhombic structures of these two compounds. Mg 2 NiH 4 is a direct band gap semiconductor of 1.3479 eV, while Mg 2 RuH 4 is a semiconductor with an indirect band gap of 0.8768 eV. To understand whether the studied structures of Mg 2 XH 4 are dynamically stable, phonon calculation was performed and both structures were found to be stable. In … |
| Anahtar Kelimeler |
| Elastic properties | Electronic properties | Optical properties | Phonon | Structural properties | Thermodynamic |
Science Direct
Investigation of structural, electronic, elastic, vibrational, thermodynamic, and optical properties of Mg2NiH4 and Mg2RuH4 compounds used in hydrogen storage
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 61 |
| SCOPUS | 58 |
| Google Scholar | 64 |