A DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeolite

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:14:00Z
dc.date.available2021-03-20T20:14:00Z
dc.date.issued2017
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractThe molecular hydrogen adsorption was investigated on additional frameworks with earth alkaline metal atoms (Be, Mg and Ca) in 24T ERI zeolite cluster model by means of Density Functional Theory study. HOMO and LUMO energy values, chemical potential, chemical hardness, electronegativity, adsorption energy and adsorption enthalpy values have been calculated in this study. Mg-ERI and Ca-ERI clusters have much lower chemical potentials with much lower adsorption energy values when compared to the value of Be-ERI cluster. Additionally, they are softer than Be-ERI cluster with respect to their lower chemical hardness values. Hydrogen adsorption enthalpy values were computed as - 3.6 and -3.9 kJ/mol on Mg-ERI and Ca-ERI clusters, respectively. These adsorption enthalpy values are significantly larger than the enthalpy value of liquefaction for hydrogen molecule. This consequently specifies that Mg-ERI and Ca-ERI zeolite structures which have higher chemical reactivity appear to be a promising candidate cryoadsorbent for hydrogen storage. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipResearch Fund of the Bursa Technical University [2015-01-005]en_US
dc.description.sponsorshipThis work has been supported by Research Fund of the Bursa Technical University, Project Number: 2015-01-005. The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.identifier.doi10.1016/j.apsusc.2016.10.065en_US
dc.identifier.endpage15en_US
dc.identifier.issn0169-4332
dc.identifier.issn1873-5584
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage9en_US
dc.identifier.urihttp://doi.org/10.1016/j.apsusc.2016.10.065
dc.identifier.urihttps://hdl.handle.net/20.500.12885/977
dc.identifier.volume394en_US
dc.identifier.wosWOS:000389152900002en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofApplied Surface Scienceen_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.subjectERI zeoliteen_US
dc.subjectEarth alkaline metalsen_US
dc.titleA DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeoliteen_US
dc.typeArticleen_US

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