DFT study of alkaline earth metals NaXH 3 (X = Be, Mg, Ca, Sr) for hydrogen storage capacity

作者：Danial Tufail, Umair Ahmed, Mazhar Haleem Awan, B. Amin, M. Shafiq · 发表于：RSC Advances · 年份：2025 · DOI：10.1039/d4ra05327c · 被引用次数：43 · 研究领域：Hydrogen Storage and Materials、Superconductivity in MgB2 and Alloys、Inorganic Chemistry and Materials

We use DFT to investigate the structural, formation energy, hydrogen storage, electronics, thermoelectric and elastic properties of NaXH 3 (X = Be, Mg, Ca, and Sr) hydrides as potential hydrogen storage materials.