A Density Functional Theory Study on Rechargeable Mg-ion Batteries: C20 Fullerene as a Promising Anode Material

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dc.contributor.authorKöse, Ahmet
dc.contributor.authorYüksel, Numan
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2024-06-07T12:13:53Z
dc.date.available2024-06-07T12:13:53Z
dc.date.issued2022en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractIn this study, the applicability of C-20 fullerene as anode material in Mg-ion batteries was investigated by Density Functional Theory (DFT). The interaction energy of the Mg2+ ion on C-20 structure was found as -147.3 kcal/mol. The HOMO-LUMO gap value decreased during Mg interaction on C-20 structure while it increased during Mg2+ interaction. The charge distributions obtained after the interactions of Mg atoms on C-20 show that charge transfer has taken place. The storage capacity value of C-20 structure was calculated to be 893 mAhg(-1). The diffusion barrier was calculated as 1.9 kcal/mol. In addition, the diffusion coefficient for Mg and Mg2+ on C-20 structure were computed as 1.5x10(-25) and 4.61x10(-4), respectively. Consequently, the high storage capacity, high conductivity and low diffusion barrier for discharge/charge process and the suitability of the diffusion coefficient suggest that C-20 fullerene structure can be used as a potential anode material in rechargeable Mg-ion batteries.en_US
dc.identifier.doi10.1002/slct.202202921
dc.identifier.issn2365-6549
dc.identifier.issue42en_US
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://hdl.handle.net/20.500.12885/2247
dc.identifier.volume7en_US
dc.identifier.wosWOS:000879925800001
dc.identifier.wosqualityQ3en_US
dc.institutionauthorKöse, Ahmet
dc.institutionauthorYüksel, Numan
dc.institutionauthorFellah, Mehmet Ferdi
dc.institutionauthoridhttps://orcid.org/0000-0001-6611-4930
dc.institutionauthoridhttps://orcid.org/0000-0003-1268-5775
dc.institutionauthoridhttps://orcid.org/0000-0001-6314-3365
dc.language.isoen
dc.publisherWileyen_US
dc.relation.ispartofCHEMISTRYSELECTen_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectC-20 Fullereneen_US
dc.subjectDFTen_US
dc.subjectMg-ion batteryen_US
dc.subjectOpen-circuit voltageen_US
dc.subjectStorage capacityen_US
dc.titleA Density Functional Theory Study on Rechargeable Mg-ion Batteries: C20 Fullerene as a Promising Anode Material
dc.typeArticleen_US

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