First principles and molecular dynamics insights into thermally stable aluminum-based perovskite hydrides for hydrogen storage applications
Wahidullah Khan, M. Kashif Masood, Shumaila Bibi, Irslan Ullah Ashraf, M.S. Akbar, Fatma M Tawfiq
Topics & Concepts
Hydrogen storagePerovskite (structure)ChemistryHydrogenMulliken population analysisGravimetric analysisChemical physicsMetalCrystalliteHydrideEnergy storageDielectricPhase (matter)Physical chemistryAb initio quantum chemistry methodsMaterials scienceInorganic chemistryMagnesium hydrideCrystallographyCrystal structureMolecular dynamicsHydrogen Storage and MaterialsThermal Expansion and Ionic ConductivityLayered Double Hydroxides Synthesis and Applications