DFT study of alkaline earth metals NaXH <sub>3</sub> (X = Be, Mg, Ca, Sr) for hydrogen storage capacity
Danial Tufail, Umair Ahmed, Mazhar Haleem Awan, B. Amin, M. Shafiq
Abstract
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.
Topics & Concepts
Hydrogen storageAlkaline earth metalHydrogenThermoelectric effectMaterials scienceDensity functional theoryEnergy storageInorganic chemistryChemistryMetalMetallurgyComputational chemistryThermodynamicsPhysicsOrganic chemistryPower (physics)Hydrogen Storage and MaterialsSuperconductivity in MgB2 and AlloysInorganic Chemistry and Materials