Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study
Abstract
Hydrogen molecule adsorption has been investigated on additional framework of Mg atom in DFT type zeolite by way of Density Functional Theory. The electronegativity, HOMO and LUMO energies chemical hardness, chemical potential, adsorption enthalpy and adsorption energy values have been calculated on a 16T zeolite cluster model and compared with those of Mg exchanged ERI and LTL zeolite structures. Hydrogen adsorption enthalpy value has been computed as -26.2 kJ/ mol. This enthalpy value is meaningfully higher than the hydrogen molecule’s liquefaction enthalpy value. This accordingly specifies that Mg-DFT zeolite structure appears to be an encouraging candidate cryoadsorbent for hydrogen storage.
Keywords
References
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Details
Primary Language
English
Subjects
-
Journal Section
Research Article
Authors
Mehmet Ferdi Fellah
*
Türkiye
Publication Date
December 26, 2017
Submission Date
September 12, 2017
Acceptance Date
October 5, 2017
Published in Issue
Year 1970 Volume: 1 Number: 1
