Hydrogen storage properties of Ti-doped C20 nanocage and its derivatives: A comprehensive density functional theory investigation
Poonam Parkar, Ajay Chaudhari
Topics & Concepts
NanocagesHeteroatomHydrogen storageDensity functional theoryAdsorptionMaterials scienceDopingHydrogenAtom (system on chip)Gibbs free energyPhysical chemistryMoleculeBinding energyCrystallographyChemistryComputational chemistryThermodynamicsAtomic physicsOrganic chemistryPhysicsOptoelectronicsEmbedded systemCatalysisComputer scienceRing (chemistry)Hydrogen Storage and MaterialsBoron and Carbon Nanomaterials ResearchBoron Compounds in Chemistry