Computational electrochemistry study of derivatives of anthraquinone and phenanthraquinone analogues: The substitution effect

Zhen Wang, Anyang Li, Lei Gou, Jingzheng Ren, Gaohong Zhai

Research output: Journal article publicationJournal articleAcademic researchpeer-review

12 Citations (Scopus)


The substituent effect on fused heteroaromatic anthraquinone and phenanthraquinone are investigated by density functional calculations to determine some guidelines for designing potential cathode materials for rechargeable Li-ion batteries. The calculated redox potentials of the quinone derivatives change monotonically with increasing number of substitutions. Full substitution with electron-withdrawing groups brings the highest redox potential; however, mono-substitution results in the largest mass energy density. Carbonyl groups are the most favorable active Li-binding sites; moreover, intramolecular lithium bonds can be formed between Li atoms and electronegative atoms from the substituent groups. The lithium bonds increase the redox potential by improving the thermodynamic stabilization of the lithiation derivatives. Furthermore, the calculation of nucleus-independent chemical shift indicates that the derivatives with Li-bound carbonyl groups are more stable than the bare derivatives.
Original languageEnglish
Pages (from-to)89827-89835
Number of pages9
JournalRSC Advances
Issue number92
Publication statusPublished - 1 Jan 2016
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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