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Hydrogen adsorption on M-ZSM-12 zeolite clusters (M = K, Na and Li): a density functional theory study

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Abstract

The 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 H2 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.

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Acknowledgments

The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).

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Authors and Affiliations

  1. Department of Chemical Engineering, Bursa Technical University, Bursa, 16190, Turkey

    Mehmet Ferdi Fellah

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  1. Mehmet Ferdi Fellah
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Correspondence to Mehmet Ferdi Fellah.

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Fellah, M.F. Hydrogen adsorption on M-ZSM-12 zeolite clusters (M = K, Na and Li): a density functional theory study. J Porous Mater 21, 883–888 (2014). https://doi.org/10.1007/s10934-014-9838-z

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