Fellah, Mehmet Ferdi2021-03-202021-03-2020141380-22241573-4854http://doi.org/10.1007/s10934-014-9838-zhttps://hdl.handle.net/20.500.12885/1197The molecular adsorption of hydrogen has been studied theoretically via DFT on additional framework with alkali metal atoms (K, Na and Li) in ZSM-12 zeolite. A 14T channel zeolite cluster model was used. Lewis acidity of alkali metals decreases with increasing atomic radius of alkali metal and H-2 adsorption. Adsorption enthalpy values were computed to be -7.4 and -5.1 kJ/mol on Li- and Na-ZSM-12 clusters, respectively. Hydrogen adsorption enthalpy values for Li- and Na-cases are meaningfully larger than the liquefaction enthalpy of hydrogen molecule. This designates that Li- and Na-ZSM-12 zeolites are potential cryoadsorbent materials for hydrogen storage.eninfo:eu-repo/semantics/closedAccessDensity functional theoryHydrogen adsorptionZSM-12MTWAlkali metalsLewis acidityArticle10.1007/s10934-014-9838-z215883888WOS:000341840900040Q3Q2