Efficient hydrogen storage on Al decorated C<sub>24</sub>N<sub>24</sub>: a DFT study
Mehdi D. Esrafili, Parisasadat Mousavian
Abstract
Hydrogen storage on Al-decorated C 24 N 24 is explored by the dispersion corrected DFT calculations. Each Al site in the Al 6 C 24 N 24 cluster can adsorb up to five H 2 molecules, with an average adsorption energy of −0.30 eV.
Topics & Concepts
ChemistryHydrogen storageAdsorptionCluster (spacecraft)HydrogenDispersion (optics)MoleculeHydrogen moleculeDensity functional theoryPhysical chemistryCrystallographyComputational chemistryOrganic chemistryQuantum mechanicsPhysicsComputer scienceProgramming languageHydrogen Storage and MaterialsBoron and Carbon Nanomaterials ResearchFullerene Chemistry and Applications