Assessment of lithium ion doping into low crystallized carbonaceous materials using molecular orbital calculations

Satoru Komoda, Mikio Watanabe, Shinichi Komaba, Tetsuya Osaka, Susumu Kikuyama, Kohji Yuasa

Research output: Contribution to journalArticle

5 Citations (Scopus)


Using molecular orbital calculation, the Li doping reaction in low crystallized carbonaceous material was investigated. As the Li doping reaction occurs on the surface of the graphite layer, the influence on the electric charge of the graphite layer was examined with graphitic models attached with functional groups (-OH, -CHO). As a result, it is suggested that Li was doped at the different parts of the graphite layer after the typical intercalation reaction into the stacking structure. Furthermore, the structure doped with lithium became more stable when Li was doped on the negatively charged-carbon atom. It was concluded that the localization of charge densities of the structure of carbon conjugated-material effected strongly the Li induced adsorption at different parts of the graphite layer.

Original languageEnglish
Pages (from-to)3127-3133
Number of pages7
JournalElectrochimica Acta
Issue number21-22
Publication statusPublished - 1998 Jul 1



  • Doping
  • Lithium ion battery
  • Low crystallized carbon
  • Molecular orbital calculation

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Electrochemistry

Cite this