Ab initio studies of newly proposed zirconium based novel combinations of hydride perovskites ZrXH3 (X = Zn, Cd) as hydrogen storage applications
Anupam, Shyam L. Gupta, Sumit Kumar, Sanjay Panwar, Diwaker
Topics & Concepts
Hydrogen storageHydrideWIEN2kMaterials scienceHydrogenOrthorhombic crystal systemBulk modulusLithium hydrideAb initioDensity functional theoryThermodynamicsPhysical chemistryChemistryMetalComputational chemistryCrystal structureCrystallographyComposite materialMetallurgyLocal-density approximationIonic bondingIonOrganic chemistryPhysicsHydrogen Storage and MaterialsAdvanced Battery Materials and TechnologiesThermal Expansion and Ionic Conductivity