First-principles study of K2XH4 (X= Mg, Ca) hydrides: structural, mechanical, and optoelectronic aspects for hydrogen storage applications
Yazarlar (2)
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Salih Akbudak Adiyaman Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Vacuum (Q2) | ||
| Dergi ISSN | 0042-207X Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2026 |
| Cilt / Sayı / Sayfa | 243 / 1 / – | DOI | 10.1016/j.vacuum.2025.114841 |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0042207X25008310 | ||
| Özet |
| Perovskite-type hydrides have emerged as promising solid-state hydrogen storage materials owing to their high volumetric density and safety. Motivated by this potential, Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD) simulations were performed to investigate the structural, optoelectronic, thermodynamic, mechanical, and hydrogen storage properties of K2XH4 (X = Mg, Ca) hydrides. Specifically, phonon dispersion and negative formation enthalpies indicate that both compounds are dynamically and thermodynamically stable. Moreover, AIMD simulations performed for 5000 fs confirm their thermal stability, showing no structural distortion during the simulation. Electronic structure calculations reveal wide band gap semiconducting behavior: 3.43 eV for K2MgH4 and 3.41 eV for K2CaH4 within GGA-PBE, further increased to 4.67 eV and 4.60 eV with HSE06. From a mechanical perspective … |
| Anahtar Kelimeler |
| Desorption temperature | DFT | HSE06 | Hydrogen storage | Optoelectronics | Phonon |
Science Direct
First-principles study of K2XH4 (X= Mg, Ca) hydrides: structural, mechanical, and optoelectronic aspects for hydrogen storage applications
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 1 |