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Sodium storage via single epoxy group on graphene - The role of surface doping
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia..
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2019 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 297, p. 523-528Article in journal (Refereed) Published
Abstract [en]

Due to its unique physical and chemical properties, graphene is being considered as a promising material for energy conversion and storage applications. Introduction of functional groups and dopants on/in graphene is a useful strategy for tuning its properties. In order to fully exploit its potential, atomic-level understanding of its interaction with species of importance for such applications is required. We present a DFT study of the interaction of sodium atoms with epoxy-graphene and analyze how this interaction is affected upon doping with boron and nitrogen. We demonstrate how the dopants, combined with oxygen-containing groups alter the reactivity of graphene towards Na. Dopants act as attractors of epoxy groups, enhancing the sodium adsorption on doped oxygen-functionalized graphene when compared to the case of non-doped epoxy-graphene. Furthermore, by considering thermodynamics of the Na interaction with doped epoxy-graphene it has been concluded that such materials are good candidates for Na storage applications. Therefore, we suggest that controlled oxidation of doped carbon materials could lead to the development of advanced anode materials for rechargeable Na-ion batteries.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 297, p. 523-528
Keywords [en]
Graphene, Graphene doping, Graphene oxidation, Sodium storage, Battery
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-242968DOI: 10.1016/j.electacta.2018.11.108ISI: 000455642500058Scopus ID: 2-s2.0-85059299261OAI: oai:DiVA.org:kth-242968DiVA, id: diva2:1286571
Funder
Swedish Research Council, 2014-5993Carl Tryggers foundation , 17:503
Note

QC 20190207

Available from: 2019-02-07 Created: 2019-02-07 Last updated: 2019-02-07Bibliographically approved

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Johansson, Börje

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