A DFT study on the structural, electronic, mechanical, optical, and dynamic properties of double perovskite-type hydrides K2BeXH6 (X = Mg and Ca) for hydrogen storage
H. El merany, A. Azdad, A. Boutahar, H. Lemziouka
Topics & Concepts
Hydrogen storagePerovskite (structure)Materials scienceDensity functional theoryHydrogenCrystallographyChemistryComputational chemistryOrganic chemistryHydrogen Storage and MaterialsInorganic Chemistry and MaterialsThermal Expansion and Ionic Conductivity