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  4. Li+ adsorption at prismatic graphite surfaces enhances interlayer cohesion
 
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2013
Journal Article
Title

Li+ adsorption at prismatic graphite surfaces enhances interlayer cohesion

Abstract
We use density functional calculations to determine the binding sites and binding energies of Li+ at graphene edges and prismatic graphite surfaces. Binding is favorable at bare and carbonyl terminated surfaces, but not favorable at hydrogen terminated surfaces. These findings have implications for the exfoliation of graphitic anodes in lithium-ion batteries that happens if solute and solvent co-intercalate. First, specific adsorption facilitates desolvation of Li+. Second, chemisorption lowers the surface energy by about 1 J m-2 prismatic surface area, and gives graphite additional stability against exfoliation. The results offer an explanation for experiments that consistently show exfoliation for hydrogenated graphite, but show no exfoliation for oxygenated graphite.
Author(s)
Pastewka, L.
Malola, S.
Moseler, M.
Koskinen, P.
Journal
Journal of power sources  
Project(s)
HPC-EUROPA2
Funder
European Commission EC  
Bundesministerium für Bildung und Forschung BMBF (Deutschland)  
Bundesministerium für Bildung und Forschung BMBF (Deutschland)  
File(s)
Download (4.42 MB)
DOI
10.24406/publica-r-232927
10.1016/j.jpowsour.2013.03.110
Language
English
Fraunhofer-Institut für Werkstoffmechanik IWM  
Keyword(s)
  • graphite

  • lithium

  • surface chemistry

  • exfoliation

  • anode

  • density-functional calculation

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