DOI: 10.1039/d4ra05327c ISSN: 2046-2069
DFT study of alkaline earth metals NaXH3 (X = Be, Mg, Ca, Sr) for hydrogen storage capacity
Danial Tufail, Umair Ahmed, Mazhar Haleem, Bin Amin, Muhammad ShafiqWe use DFT to investigate the structural, formation energy, hydrogen storage, electronics, thermoelectric and elastic properties of NaXH3 (X = Be, Mg, Ca, and Sr) hydrides as potential hydrogen storage materials.