Exploring Cs2NaXH6 (X = Sc, Y, La) perovskite hydrides as promising candidates for hydrogen storage: A DFT-simulation
Shakeel Shakeel, Xinhua Wang, Shabir Ali, Amjad Almunyif, Imed Boukhris, Izzat Razzaq, Peng Song
Topics & Concepts
Materials scienceDensity functional theoryPerovskite (structure)HydrogenThermal stabilityHydrideSemiconductorBand gapDuctility (Earth science)Ab initioMolecular dynamicsBrittlenessLeakage (economics)Ab initio quantum chemistry methodsChemical physicsPhononFigure of meritHydrogen storageStructural stabilityHybrid functionalNegative thermal expansionNanotechnologyWide-bandgap semiconductorThermalMagnesium hydrideElectronic band structureHydrogen fuelComputational chemistryCondensed matter physicsChemical stabilityNanoscopic scaleSiliconBinding energyPhysical chemistryHydrogen Storage and MaterialsInorganic Chemistry and MaterialsMagnetic and transport properties of perovskites and related materials