Carbyne Ring Activated Using ZnCl<sub>2</sub> for Hydrogen Adsorption: DFT Study
Luis A. Desales-Guzmán, Juan Horacio Pacheco Sánchez, Juan Salvador Arellano Peraza
Abstract
systems to study thermal stability. Our results confirm the potential of Ca-decorated carbyne for hydrogen storage.
Topics & Concepts
CarbyneAdsorptionRing (chemistry)Density functional theoryMoleculeSorptionPopulationDesorptionHydrogenChemistryPhysical chemistryMaterials scienceComputational chemistryCrystallographyInorganic chemistryOrganic chemistryDemographyCatalysisSociologyCarbeneHydrogen Storage and MaterialsAdvanced Chemical Physics StudiesSuperconductivity in MgB2 and Alloys