Hydrogen storage potential and physical properties of XSiH <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si27.svg" display="inline" id="d1e767"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:msub> </mml:math> (X = Bi, Ga) Perovskite hydrides: A first-principles study
Aya Chelh, Boutaina Akenoun, S. Dahbi, Ihssan Chakkour, H. Ouichou, N. Tahiri, Hamid Ez-Zahraouy
Topics & Concepts
Density functional theoryHydrogen storageMaterials scienceHydrogenFermi levelAb initioCASTEPDebyeChemical physicsDebye modelValence (chemistry)Band gapDensity of statesPerovskite (structure)Ab initio quantum chemistry methodsElectronic band structureMolecular physicsElectronic structureChemistryCondensed matter physicsSemiconductorHydrideLocal-density approximationDebye–Waller factorMolecular orbitalThermodynamicsPhysical chemistryFermi energyHydrogen Storage and MaterialsThermal Expansion and Ionic ConductivityNuclear Materials and Properties