High capacity reversible hydrogen storage in zirconium doped 2D-covalent triazine frameworks: Density Functional Theory investigations
Antara Vaidyanathan, Vaibhav Wagh, Chandra Sekhar Rout, Brahmananda Chakraborty
Topics & Concepts
Hydrogen storageDensity functional theoryZirconiumMoleculeMaterials scienceAtomic orbitalMolecular orbitalChemical physicsCharge densityBinding energyAb initioChemistryHydrogenPhysical chemistryComputational chemistryAtomic physicsInorganic chemistryPhysicsOrganic chemistryElectronQuantum mechanicsCovalent Organic Framework ApplicationsHydrogen Storage and MaterialsMetal-Organic Frameworks: Synthesis and Applications