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Conditions for Reversible Na Intercalation in Graphite: Theoretical Studies on the Interplay Among Guest Ions, Solvent, and Graphite Host

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Title
Conditions for Reversible Na Intercalation in Graphite: Theoretical Studies on the Interplay Among Guest Ions, Solvent, and Graphite Host
Author(s)
Gabin Yoon; Kim H.; Inchul Park; Kisuk Kang
Subject
cointercalation, ; first-principles calculations, ; graphite intercalation compounds, ; Na-ion batteries
Publication Date
2017-01
Journal
ADVANCED ENERGY MATERIALS, v.7, no.2, pp.1601519
Publisher
WILEY-V C H VERLAG GMBH
Abstract
Graphite is the most widely used anode material for Li-ion batteries and is also considered a promising anode for K-ion batteries. However, Na+, a similar alkali ion to Li+ or K+, is incapable of being intercalated into graphite and thus, graphite is not considered a potential electrode for Na-ion batteries. This atypical behavior of Na has drawn considerable attention; however, a clear explanation of its origin has not yet been provided. Herein, through a systematic investigation of alkali metal graphite intercalation compounds (AM-GICs, AM = Li, Na, K, Rb, Cs) in various solvent environments, it is demonstrated that the unfavorable local Na-graphene interaction primarily leads to the instability of Na-GIC formation but can be effectively modulated by screening Na ions with solvent molecules. Moreover, it is shown that the reversible Na intercalation into graphite is possible only for specific conditions of electrolytes with respect to the Na-solvent solvation energy and the lowest unoccupied molecular orbital level of the complexes. It is believed that these conditions are applicable to other electrochemical systems involving guest ions and an intercalation host and hint at a general strategy to tailor the electrochemical intercalation between pure guest ion intercalation and cointercalation. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinhei
URI
https://pr.ibs.re.kr/handle/8788114/3500
DOI
10.1002/aenm.201601519
ISSN
1614-6832
Appears in Collections:
Center for Nanoparticle Research(나노입자 연구단) > 1. Journal Papers (저널논문)
Files in This Item:
Advanced Energy Mat(Conditions for Reversible Na Intercalation in Graphite Theoretical Studies.pdfDownload

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