A DFT investigation of Sc-based perovskite-type hydrides XScH3 (X = K, Na) for hydrogen storage application
Huma Shabbir, Muhammad Usman, Jalil Ur Rehman, Douxing Pan, Syed Mansoor Ali, Rajeh Alotaibi
Topics & Concepts
Hydrogen storageBulk modulusShear modulusMaterials scienceCASTEPHydrogenModulusThermodynamicsLattice constantBand gapAnalytical Chemistry (journal)Composite materialChemistryOpticsOrganic chemistryPhysicsDiffractionAlloyOptoelectronicsHydrogen Storage and MaterialsMXene and MAX Phase MaterialsAdvanced Battery Materials and Technologies