Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study

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dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2026-02-08T15:03:29Z
dc.date.available2026-02-08T15:03:29Z
dc.date.issued2017
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractHydrogen 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.
dc.identifier.endpage5
dc.identifier.issn2602-4217
dc.identifier.issue1
dc.identifier.startpage1
dc.identifier.urihttps://hdl.handle.net/20.500.12885/4157
dc.identifier.volume1
dc.language.isoen
dc.publisherBursa Teknik Üniversitesi
dc.relation.ispartofJournal of Innovative Science and Engineering
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_DergiPark_20260207
dc.titleHydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study
dc.typeArticle

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