First-principles study on structural, electronic, mechanical, optical, vibrational, thermal, and hydrogen storage properties of Li2SnH4 and Na2SnH4 compounds
Yazarlar (2)
Doç. Dr. Cengiz SOYKAN Kırşehir Ahi Evran 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 | İngilizce | Basım Tarihi | 01-2026 |
| Cilt / Sayı / Sayfa | 202 / 1 / 153033–0 | DOI | 10.1016/j.ijhydene.2025.153033 |
| Makale Linki | https://doi.org/10.1016/j.ijhydene.2025.153033 | ||
| Özet |
| This study presents a comprehensive first-principles investigation of the structural, electronic, mechanical, vibrational, thermal, and hydrogen storage properties of X2SnH4 (X = Li and Na) hydrides in the tetragonal P42/mnm phase. Thermodynamic stability is confirmed by negative formation energies (−0.002 eV/atom for Li2SnH4 and –0.049 eV/atom for Na2SnH4), while phonon spectra without imaginary modes demonstrate dynamic stability. Electronic analyses reveal semiconducting behavior with band gaps of 0.678 eV (Li2SnH4) and 1.251 eV (Na2SnH4). Mechanical stability is verified by Born criteria, and Li2SnH4 exhibits higher stiffness (B = 59.0 GPa, G = 29.8 GPa) compared to Na2SnH4 (B = 38.3 GPa, G = 20.1 GPa). Vibrational and thermal results indicate stronger H–Sn bonding and higher lattice rigidity in Li2SnH4, supported by its larger Debye temperature (∼2300 K) relative to Na2SnH4 (∼1600 K … |
| Anahtar Kelimeler |
| Elastic properties | Electronic properties | Hydrogen storage | Optical properties | Thermal properties | Vibrational properties |
Science Direct
First-principles study on structural, electronic, mechanical, optical, vibrational, thermal, and hydrogen storage properties of Li2SnH4 and Na2SnH4 compounds
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 2 |
| Web of Science | 2 |