Structural validation, electronic bonding, and realistic hydrogen storage properties of novel Li2BH5 and Li2AlH5 complex hydrides
Sümeyra Yamçıçıer, Çağatay Yamçıçıer, Çağatay Yamçıçıer
Topics & Concepts
Hydrogen storageDensity functional theoryOrthorhombic crystal systemGravimetric analysisHydrogenAb initioMaterials scienceAb initio quantum chemistry methodsHydrideChemical physicsElectronic structureChemistryCharge densityPhysical chemistryComputational chemistryChemical stabilityThermodynamicsCrystallographyStructural stabilityCharge (physics)Chemical bondCrystal structure predictionHydrogen Storage and MaterialsFiber-reinforced polymer compositesThermodynamic and Structural Properties of Metals and Alloys