Investigation of K2TiH6 and Ca2TiH6 under pressures from 0 to 20 GPa: Structural, electronic, thermodynamic, mechanical, vibrational, and hydrogen storage properties
Yazarlar (3)
Dr. Öğr. Üyesi Salih ERMİŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR 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 | 10-2025 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 177 / 151653 / 1–10 | DOI | 10.1016/j.ijhydene.2025.151653 |
| Makale Linki | https://doi.org/10.1016/j.ijhydene.2025.151653 | ||
| Özet |
| In the face of the global energy crisis and increasing environmental pollution, the demand for sustainable and clean energy systems has accelerated research on hydrogen as a promising energy carrier due to its high energy density and zero-carbon emissions. However, efficient and safe storage remains a major technological challenge. In this study, the structural, electronic, elastic, thermodynamic, phonon, and hydrogen storage properties of K2TiH6 and Ca2TiH6 complex hydride compounds were systematically investigated in the 0–20 GPa pressure range using first-principles calculations based on density functional theory (DFT). Electronic band structure analyses revealed that the K2TiH6 compound exhibits a non-magnetic semiconducting character, while the Ca2TiH6 compound demonstrates ferromagnetic properties and exhibits metallic behavior. The evaluation of elastic properties revealed that both … |
| Anahtar Kelimeler |
| First-principles calculations | Hydrogen storage | Mechanical properties | Thermodynamic stability | X2TiH6 |
Science Direct
Investigation of K2TiH6 and Ca2TiH6 under pressures from 0 to 20 GPa: Structural, electronic, thermodynamic, mechanical, vibrational, and hydrogen storage properties
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 7 |
| Scopus | 3 |
| Web of Science | 5 |