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An Ab-initio simulation of boron-based hydride perovskites XBH3 (X = Cs and Rb) for advance hydrogen storage system

Bilal Ahmed, Muhammad Bilal Tahir, Saima Nazir, Meshal Alzaid, Akmal Ali, Muhammad Sagir, Hussein Alrobei

2023Computational and Theoretical Chemistry82 citationsDOI

Topics & Concepts

CASTEPChemistryHydrogen storageDensity functional theoryHydrideBulk modulusAb initioHydrogenDuctility (Earth science)Physical chemistryComputational chemistryThermodynamicsCrystallographyOrganic chemistryCreepPhysicsHydrogen Storage and MaterialsThermal Expansion and Ionic ConductivityMXene and MAX Phase Materials
An Ab-initio simulation of boron-based hydride perovskites XBH3 (X = Cs and Rb) for advance hydrogen storage system | Litcius