Hydrogen storage in Ca-decorated carbyne C10-ring on either Dnh or D(n/2)h symmetry. DFT study
Luis A. Desales-Guzmán, J. H. Pacheco‐Sánchez, Frank J. Isidro-Ortega, Karen De la Mora-Zarco
Topics & Concepts
Density functional theoryMulliken population analysisvan der Waals forcePhysisorptionHydrogen storageHOMO/LUMOCarbyneChemistryBinding energyPhysical chemistryRing (chemistry)Hydrogen atomAtom (system on chip)Computational chemistryMaterials scienceMoleculeHydrogenCrystallographyAtomic physicsAdsorptionPhysicsOrganic chemistryCatalysisComputer scienceCarbeneEmbedded systemAlkylHydrogen Storage and MaterialsAdvanced Chemical Physics StudiesAmmonia Synthesis and Nitrogen Reduction