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A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn)

Zia Ur Rehman, Muhammad Awais Rehman, Bushra Rehman, Mahnoor Amjad, Muhammad Awais, Iqra Iqbal, Anam Rafique

2023Journal of Physics and Chemistry of Solids112 citationsDOI

Topics & Concepts

Hydrogen storageHydrideMaterials scienceDensity functional theoryPerovskite (structure)Lattice constantThermodynamicsHydrogenPhysical chemistryMetalChemistryMetallurgyComputational chemistryAlloyCrystallographyOrganic chemistryPhysicsDiffractionOpticsHydrogen Storage and MaterialsAdvanced battery technologies researchThermal Expansion and Ionic Conductivity
A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn) | Litcius