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

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:13:51Z
dc.date.available2021-03-20T20:13:51Z
dc.date.issued2017
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractHydrogen 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, electro-negativity, 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.en_US
dc.description.sponsorshipBursa Technical UniversityBursa Technical University [2015-01-005]en_US
dc.description.sponsorshipThis 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).en_US
dc.identifier.doi10.1007/s00894-017-3349-1en_US
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue6en_US
dc.identifier.pmid28488191en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttp://doi.org/10.1007/s00894-017-3349-1
dc.identifier.urihttps://hdl.handle.net/20.500.12885/952
dc.identifier.volume23en_US
dc.identifier.wosWOS:000404148900012en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal Of Molecular Modelingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectHydrogen adsorptionen_US
dc.subjectLinde type L zeoliteen_US
dc.subjectLTLen_US
dc.subjectAlkaline earth metalen_US
dc.titleA density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clustersen_US
dc.typeArticleen_US

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