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dc.contributor.authorWang, Zhaohui
dc.contributor.authorRatvik, Arne Petter
dc.contributor.authorGrande, Tor
dc.contributor.authorSelbach, Sverre Magnus
dc.identifier.citationRSC Advances 2015, 5(21):15985-15992nb_NO
dc.description.abstractDiffusion of alkali metal cations in the first stage graphite intercalation compounds (GIC) LiC6, NaC6, NaC8 and KC8 has been investigated with density functional theory (DFT) calculations using the optPBE-vdW van der Waals functional. The formation energies of alkali vacancies, interstitials and Frenkel defects were calculated and vacancies were found to be the dominating point defects. The diffusion coefficients of the alkali metals in GIC were evaluated by a hopping model of point defects where the energy barriers for vacancy diffusion were derived from transition state theory. For LiC6, NaC6, NaC8 and KC8, respectively, the diffusion coefficients were found to be 1.5 × 10−15, 2.8 × 10−12, 7.8 × 10−13 and 2.0 × 10−10 m2 s−1 at room temperature, which is within the range of available experimental data. For LiC6 and NaC6 a curved vacancy migration path is the most energetically favourable, while a straight pathway was inferred for NaC8 and KC8. The diffusion coefficients for alkali metal vacancy diffusion in first stage GICs scales with the graphene interlayer spacing: LiC6 ≪ NaC8 < NaC6 ≪ KC8.nb_NO
dc.rightsNavngivelse-Ikkekommersiell 4.0 Internasjonal*
dc.titleDiffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculationsnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.rights.holder© The Royal Society of Chemistry 2013nb_NO
dc.source.journalRCS Advancesnb_NO
dc.relation.projectNorges forskningsråd: 192979nb_NO
dc.relation.projectNotur/NorStore: NN9264Knb_NO

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Navngivelse-Ikkekommersiell 4.0 Internasjonal
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