Study of the reversible hydrogen storage performance of Ti-decorated hexagonal B36 by DFT calculations with van der Waals corrections
Pingping Liu, Yafei Zhang, Fangming Liu
Topics & Concepts
van der Waals forceHydrogen storageAdsorptionDensity functional theoryDesorptionMaterials scienceHydrogenTitaniumHexagonal crystal systemBinding energyChemical physicsMoleculeWork (physics)Physical chemistryMolecular dynamicsCrystallographyChemistryComputational chemistryThermodynamicsAtomic physicsPhysicsMetallurgyOrganic chemistryHydrogen Storage and MaterialsBoron and Carbon Nanomaterials ResearchAdvancements in Battery Materials