The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications

Muhammad Awais Rehman, Jawaria Fatima, Zia Ur Rehman, Suliman Yousef Alomar, Muhammad Sohiab, Abu Hamad

2024Structural Chemistry25 citationsDOI

Topics & Concepts

ChemistryHydrogen storageHydrogenThermalCrystallographyThermodynamicsOrganic chemistryPhysicsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic ConductivityPerovskite Materials and Applications

The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, &amp; Ni) perovskites for H2 storage applications

Topics & Concepts

The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications