A Density Functional Theory study of molecular hydrogen adsorption on Mg site in OFF type zeolite cluster

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dc.authorid0000-0003-1268-5775en_US
dc.contributor.authorYüksel, Numan
dc.contributor.authorKöse, Ahmet
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:09:14Z
dc.date.available2021-03-20T20:09:14Z
dc.date.issued2020
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.descriptionFELLAH, Mehmet Ferdi/0000-0001-6314-3365en_US
dc.description.abstractIn this study, hydrogen molecule adsorption was investigated on additional framework of Mg atom in OFF type zeolite by way of DFT (Density Functional Theory). The adsorption enthalpy and adsorption energy, chemical potential, HOMO energy, electronegativity, LUMO energy, chemical hardness values have been computed on a 8T zeolite cluster model and compared with those of Mg exchanged ERI, LTL and DFT zeolite structures previously reported in literature. Hydrogen adsorption enthalpy value was computed as -17 kJ/mol. This value is meaningfully larger than the hydrogen molecule's liquefaction enthalpy value. This accordingly specifies that Mg-OFF zeolite structure appears to be an encouraging candidate cryoadsorbent for hydrogen storing. (c) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.en_US
dc.identifier.doi10.1016/j.ijhydene.2020.02.110en_US
dc.identifier.endpage34992en_US
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.issue60en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage34983en_US
dc.identifier.urihttp://doi.org/10.1016/j.ijhydene.2020.02.110
dc.identifier.urihttps://hdl.handle.net/20.500.12885/320
dc.identifier.volume45en_US
dc.identifier.wosWOS:000595528300010en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorYüksel, Numan
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofInternational Journal Of Hydrogen Energyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHydrogen adsorptionen_US
dc.subjectDFTen_US
dc.subjectMg atomen_US
dc.subjectOFF zeoliteen_US
dc.subjectOffretiteen_US
dc.titleA Density Functional Theory study of molecular hydrogen adsorption on Mg site in OFF type zeolite clusteren_US
dc.typeArticleen_US

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WoS İndeksli Yayınlar Koleksiyonu
Kimya Mühendisliği Bölümü Yayın Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu