High-capacity hydrogen storage in zirconium decorated psi-graphene: acumen from density functional theory and molecular dynamics simulations
Heera T. Nair, Prafulla K. Jha, Brahmananda Chakraborty
Topics & Concepts
Hydrogen storageGrapheneDensity functional theoryZirconiumBinding energyMaterials scienceGravimetric analysisHydrogenMolecular dynamicsAb initioAtom (system on chip)Chemical physicsMoleculePhysical chemistryChemistryComputational chemistryAtomic physicsNanotechnologyPhysicsEmbedded systemComputer scienceMetallurgyOrganic chemistryHydrogen Storage and MaterialsAmmonia Synthesis and Nitrogen ReductionGraphene research and applications