First-principles calculations to investigate structural, electronic, mechanical, optical, vibrational, thermal properties, and hydrogen storage capabilities of Rb2SnH4 for hydrogen storage applications
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 | Journal of Physics and Chemistry of Solids (Q2) | ||
| Dergi ISSN | 0022-3697 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2025 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 200 / 1 / 112618–0 | DOI | 10.1016/j.jpcs.2025.112618 |
| Makale Linki | https://doi.org/10.1016/j.jpcs.2025.112618 | ||
| Özet |
| The structural, electronic, mechanical, optical, vibrational, and thermal properties of tetragonal Rb2SnH4 belonging to the space group P42/mnm as a hydrogen storage material, were meticulously examined using the ab initio method. The gravimetric hydrogen densities were determined as 2.77 wt%. The hydrogen desorption temperatures were measured at 29.05 K for Rb2SnH4. Electronic band structure computations yielded band gap values of 0.455 eV. The elevated band gap values indicate that Rb2SnH4 possesses semiconductor properties. The values of the second-order independent elastic constants, which indicate the hardness and mechanical stability of the materials, were computed. The values of the elastic constants indicated that Rb2SnH4 exhibits mechanical stability. Hardness characteristics, including bulk modulus, shear modulus, B/G ratio, Young's modulus, and Poisson's ratio, were computed … |
| Anahtar Kelimeler |
| Elastic properties | Electronic properties | Hydrogen storage | Optical properties | Thermal properties | Vibrational properties |
Science Direct
First-principles calculations to investigate structural, electronic, mechanical, optical, vibrational, thermal properties, and hydrogen storage capabilities of Rb2SnH4 for hydrogen storage applications
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 9 |
| Scopus | 7 |
| Web of Science | 7 |