A DFT study to investigate physical properties and hydrogen storage capability of Mn-based hydride perovskites XMnH3 (X = Ba, Ca) for hydrogen storage application
Nimra Ghaffar, Muhammad Usman, Jalil Ur Rehman, Altaf Hussain, Syed Mansoor Ali, Mubasher Ali
Topics & Concepts
Hydrogen storageHydrideBand gapMaterials scienceHydrogenIonic bondingDensity functional theoryGravimetric analysisAntiferromagnetismAnalytical Chemistry (journal)ChemistryCondensed matter physicsComputational chemistryAlloyOptoelectronicsIonMetallurgyMetalPhysicsOrganic chemistryChromatographyHydrogen Storage and MaterialsMXene and MAX Phase MaterialsThermal Expansion and Ionic Conductivity