Hydrogen trapping efficiency of Li decorated porous boron fullerene B38: The first-principles study
Chunmei Tang, Hanlin Liu, Hongbing Yao, Ling Fu
Topics & Concepts
Density functional theoryFullereneMoleculeAtom (system on chip)Natural bond orbitalHydrogen storageHydrogen atomAtomic physicsAdsorptionChemistryHydrogenBinding energyComputational chemistryMaterials scienceChemical physicsPhysical chemistryPhysicsOrganic chemistryAlkylComputer scienceEmbedded systemHydrogen Storage and MaterialsBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials