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A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters

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Abstract

Hydrogen 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, electronegativity, 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.

Hydrogen adsorption was theoretically investigated on Be-, Ca- and Mg-LTL clusters. Ca- and Mg-LTL zeolites are potential cryoadsorbent materials for hydrogen storage.

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Acknowledgements

This work was supported by a research fund from Bursa Technical University (project number 2015-01-005). The numerical calculations reported in this paper were partially performed at TUBITAK-ULAKBIM, a high-performance and grid computing center (TRUBA resources).

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  1. Department of Chemical Engineering, Bursa Technical University, 16310, Bursa, 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. A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters. J Mol Model 23, 184 (2017). https://doi.org/10.1007/s00894-017-3349-1

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