Fundamental features of AlCl4-/AlCl4-graphite intercalation compounds of aluminum-ion-based battery cathodes

Wei Bang Li, Shih Yang Lin, Ming Fa Lin, Vo Khuong Dien, Kuang I. Lin

Research output: Contribution to journalArticlepeer-review


Up to now, many guest atoms/molecules/ions have been successfully synthesized into graphite to form various compounds. For example, alkali-atom graphite intercalation compounds are verified to reveal stage-n structures, including LiC6n and LiM8n [M = K, Rb, and Cs; n = 1, 2, 3; 4]. On the other side, AlCl4-ion/AlCl4-molecule compounds are found to show stage-4 and stage-3 structures at room and lower temperatures, respectively. Stage-1 and stage-2 configurations, with the higher intercalant concentrations, cannot be synthesized in experimental laboratories. This might arise from the fact that it is quite difficult to build periodical arrangements along the longitudinal z and transverse directions simultaneously for large ions or molecules. Our work is mainly focused on stage-1 and stage-2 systems in terms of geometric and electronic properties. The critical features, being associated with the atom-dominated energy spectra and wave functions within the specific energy ranges, the active multi-orbital hybridization in distinct chemical bonds, and atom- & orbital-decomposed van Hove singularities, will be thoroughly clarified by the delicate simulations and analyses.

Original languageEnglish
Pages (from-to)281-291
Number of pages11
JournalRSC Advances
Issue number1
Publication statusPublished - 2022 Dec 23

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)


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