6533b857fe1ef96bd12b4fa4
RESEARCH PRODUCT
Lithium adsorption at prismatic graphite surfaces enhances interlayer cohesion
Michael MoselerPekka KoskinenLars PastewkaSami Malolasubject
anodeMaterials scienceHydrogenBinding energyInorganic chemistryEnergy Engineering and Power Technologychemistry.chemical_elementsurface chemistry02 engineering and technology010402 general chemistry01 natural scienceslaw.inventionAdsorptionlawGraphiteElectrical and Electronic EngineeringPhysical and Theoretical Chemistryta114graphiteRenewable Energy Sustainability and the EnvironmentGrapheneexfoliation021001 nanoscience & nanotechnologySurface energy0104 chemical sciencesSolventdensity-functional calculationchemistrylithiumChemisorption0210 nano-technologydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-10-01 | Journal of Power Sources |