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Oxidized graphene as an electrode material for rechargeable metal-ion batteries - a DFT point of view
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala University, Sweden. (Multiscale Materials Modelling group)
2015 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 0019-4686, Vol. 176, 1092-1099 p.Article in journal (Refereed) Published
Abstract [en]

In line with a growing interest in the use of graphene-based materials for energy storage applications and active research in the field of rechargeable metal-ion batteries we have performed a DFT based computational study of alkali metal atoms (Li, Na and K) interaction with an oxidized graphene. The presence of oxygen surface groups (epoxy and hydroxyl) alters the chemisorption properties of graphene. In particular, we observe that the epoxy groups are redox active and enhance the alkali metal adsorption energies by a factor of 2 or more. When an alkali metal atom interacts with hydroxyl-graphene the formation of metal-hydroxide is observed. In addition to a potential boost of metal ion storage capability, oxygen functional groups also prevent the precipitation of the metal phase. By simulating lithiation/de-lithiation process on epoxy-graphenes, it was concluded that the oxidized graphene can undergo structural changes during battery operation. Our results suggest that the content and the type of oxygen surface groups should be carefully tailored to maximize the performance of metal-ion batteries. This is mainly related to the control of the oxidation level in order to provide enough active centers for metal ion storage while preserving sufficient electrical conductivity.

Place, publisher, year, edition, pages
[Dobrota, Ana S.; Pasti, Igor A.] Univ Belgrade, Fac Phys Chem, Belgrade 11158, Serbia. [Skorodumova, Natalia V.] KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, Multiscale Mat Modelling Grp, S-10044 Stockholm, Sweden. [Skorodumova, Natalia V.] Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden., 2015. Vol. 176, 1092-1099 p.
Keyword [en]
Graphene, Graphene oxide, Surface functionalization, Alkali metals, Rechargeable batteries
National Category
Materials Chemistry
URN: urn:nbn:se:kth:diva-174220DOI: 10.1016/j.electacta.2015.07.125ISI: 000360918000132ScopusID: 2-s2.0-84938854846OAI: diva2:860037

QC 20151009

Available from: 2015-10-09 Created: 2015-10-02 Last updated: 2015-10-09Bibliographically approved

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