Adsorption of hydrogen sulfide as initial step of H2S removal: A DFT study on metal exchanged ZSM-12 clusters

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:14:38Z
dc.date.available2021-03-20T20:14:38Z
dc.date.issued2016
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractThe molecular adsorption of hydrogen sulfide has been theoretically studied via DFT on additional framework with cations of metals (Fe, Co, Ni, Cu and Zn) in 14T-channel ZSM-12 zeolite cluster model. The method employed in this study is B3LYP functional with LanL2DZ and 6-31 G(d,p) basis sets. Cu-ZSM-12 cluster has the lowest chemical potential with minimum adsorption energy value with negative Delta G, highest electronegativity and lowest energy gap between HOMO and LUMO with respect to other clusters. It is softer than other clusters because of its lower chemical hardness value. Accordingly, based on these data it can be mentioned that Cu-ZSM-12 is a promising candidate catalyst as for removal of hydrogen sulfide via activation of S-H bond than other metal ZSM-12 zeolites. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.fuproc.2016.01.003en_US
dc.identifier.endpage196en_US
dc.identifier.issn0378-3820
dc.identifier.issn1873-7188
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage191en_US
dc.identifier.urihttp://doi.org/10.1016/j.fuproc.2016.01.003
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1083
dc.identifier.volume144en_US
dc.identifier.wosWOS:000371188500024en_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.ispartofFuel Processing Technologyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHydrogen sulfideen_US
dc.subjectH2Sen_US
dc.subjectAdsorptionen_US
dc.subjectZSM-12en_US
dc.subjectMTWen_US
dc.subjectMetalsen_US
dc.subjectDensity functional theoryen_US
dc.titleAdsorption of hydrogen sulfide as initial step of H2S removal: A DFT study on metal exchanged ZSM-12 clustersen_US
dc.typeArticleen_US

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