First-principles study of structural, elastic, electronic, optical, thermodynamic, phonon, and hydrogen storage properties of XMg2H5 (X =Li, Na, K)
Yazarlar (3)
Dr. Öğr. Üyesi Salih ERMİŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
Sümeyra 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 | International Journal of Hydrogen Energy (Q1) | ||
| Dergi ISSN | 0360-3199 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 02-2026 |
| Cilt / Sayı / Sayfa | 211 / 1 / 153663–0 | DOI | 10.1016/j.ijhydene.2026.153663 |
| Makale Linki | https://doi.org/10.1016/j.ijhydene.2026.153663 | ||
| Özet |
| First-principles density functional theory calculations were performed to investigate the structural, elastic, electronic, optical, thermodynamic, and hydrogen storage properties of LiMg2H5, NaMg2H5, and KMg2H5 compounds. All structures crystallize in the orthorhombic Pmmn phase and exhibit negative formation energies (−0.207, −0.183, and −0.242 eV), indicating thermodynamic stability. The calculated bulk and shear moduli are 45.27 and 35.22 GPa for LiMg2H5, 22.48 and 19.53 GPa for NaMg2H5, and 36.63 and 26.67 GPa for KMg2H5, revealing strong interatomic bonding and mechanical stability. The corresponding Poisson's ratios (0.19–0.24) confirm brittle elastic behavior. The electronic band gaps are 2.97 eV for LiMg2H5, 3.07 eV for NaMg2H5, and 2.76 eV for KMg2H5, verifying their semiconducting character, which is suitable for hydrogen-related applications. Optical analysis indicates pronounced … |
| Anahtar Kelimeler |
| Elastic | Electronic | Hydrogen storage | Optical | Structural | Thermodynamic |
Science Direct
First-principles study of structural, elastic, electronic, optical, thermodynamic, phonon, and hydrogen storage properties of XMg2H5 (X =Li, Na, K)
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 2 |
| Scopus | 2 |
| Web of Science | 2 |