Fellah, Mehmet Ferdi2021-03-202021-03-2020171610-29400948-5023http://doi.org/10.1007/s00894-017-3349-1https://hdl.handle.net/20.500.12885/952Hydrogen molecule adsorption on frameworks consisting of alkaline earth metal atoms (Be, Mg, or Ca) in LTL zeolite was investigated via density functional theory. A 24T zeolite cluster model was used in this study. HOMO and LUMO energy, chemical potential, chemical hardness, electro-negativity, adsorption energy, and adsorption enthalpy values were calculated. The Mg-LTL and Ca-LTL clusters were found to have much lower chemical potentials and adsorption energies than those of the Be-LTL cluster. Additionally, the calculations indicated that the Mg-LTL and Ca-LTL clusters are softer (considering their lower chemical hardness values) and more chemically reactive than the Be-LTL cluster. The calculated hydrogen adsorption enthalpies were -14.7 and -9.4 kJ/mol for the Mg-LTL and Ca-LTL clusters, respectively, which are significantly larger than the enthalpy of liquefaction for the hydrogen molecule. These results imply that the Mg-LTL and Ca-LTL zeolite structures are promising cryoadsorbents for hydrogen storage.eninfo:eu-repo/semantics/closedAccessDFTHydrogen adsorptionLinde type L zeoliteLTLAlkaline earth metalArticle10.1007/s00894-017-3349-1236WOS:00040414890001228488191Q3Q3