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Functionalized graphene for sodium battery applications: the DFT insights
Univ Belgrade, Fac Phys Chem, Belgrade 11158, Serbia..
Univ Belgrade, Fac Phys Chem, Belgrade 11158, Serbia..
Univ Belgrade, Fac Phys Chem, Belgrade 11158, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2017 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 250, p. 185-195Article in journal (Refereed) Published
Abstract [en]

Considering the increasing interest in the use of graphene-based materials for energy conversion and storage applications, we have performed a DFT study of Na interaction with doped graphene, both in non-oxidized and oxidized forms. Oxidation seems to play the crucial role when it comes to the interaction of doped graphene materials with sodium. The dopants act as attractors of OH groups, making the material prone to oxidation, and therefore altering its affinity towards Na. In some cases, this can result in hydroxide or water formation - an irreversible change lethal for battery performance. Our results suggest that one should carefully control the oxidation level of doped graphene-based materials if they are to be used as sodium battery electrode materials as the optimal oxidation level depends on the dopant type.

Place, publisher, year, edition, pages
2017. Vol. 250, p. 185-195
Keywords [en]
Graphene, Doping, Oxidation, Sodium storage, Energy conversion, Reactivity
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:uu:diva-336302DOI: 10.1016/j.electacta.2017.07.186ISI: 000410679300023OAI: oai:DiVA.org:uu-336302DiVA, id: diva2:1176826
Available from: 2018-01-23 Created: 2018-01-23 Last updated: 2018-01-23Bibliographically approved

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Johansson, Börje

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