A DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structure

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dc.authorid0000-0003-1268-5775en_US
dc.authorid0000-0001-6611-4930en_US
dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorYüksel, Numan
dc.contributor.authorKöse, Ahmet
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2022-10-12T07:46:22Z
dc.date.available2022-10-12T07:46:22Z
dc.date.issued2022en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractHerein, the hydrogen storage property of the Mg decorated isoreticular metal organic framework-16 (IRMOF-16) is investigated by Density Functional Theory (DFT) method. The WB97XD hybrid method (including dispersion) was used for hydrogen adsorption on Mg decorated IRMOF-16 structure. It was determined that the adsorption enthalpy for the structure was negative (-4.2 kJ/mol) at room temperature and thus it could be a potential adsorbent material for the hydrogen. The gravimetric hydrogen storage capacity of the IRMOF-16 structure decorated with four Mg atoms was determined as ~5.8 wt%. According to the electronic properties, it was revealed that the Mg-IRMOF-16 structure could not be used as an electronic sensor against the hydrogen molecule.en_US
dc.identifier.doi10.1016/j.colsurfa.2022.128510en_US
dc.identifier.issn1873-4359
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12885/2070
dc.identifier.volume641en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.institutionauthorYüksel, Numan
dc.institutionauthorKöse, Ahmet
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherELSEVIERen_US
dc.relation.ispartofCOLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTSen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectIRMOF-16en_US
dc.subjectMg atomen_US
dc.subjectAdsorptionen_US
dc.subjectHydrogen storageen_US
dc.titleA DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structureen_US
dc.typeArticleen_US

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