Origin of Bonding Between the SWCNT and the Fe3O4(001) Surface and the Enhanced Electrical Conductivity

Wan Jian Yin, Su Huai Wei, Chunmei Ban, Zhuangchun Wu, Mowafak M. Al-Jassim, Yanfa Yan

Research output: Contribution to journalArticlepeer-review

18 Scopus Citations


Recent experiments have demonstrated that adding single-wall carbon nanotubes (SWCNTs) to Fe3O4 nanoparticle electrodes leads to dramatically improved electrical conductivity and performance of Li ion batteries. Our density functional theory (DFT) calculations reveal that the interactions between both pristine and B- or N-doped SWCNTs and the Fe 3O4(001) surface are very weak. Although C vacancies in SWCNTs can lead to stronger chemical bonding between SWCNTs and Fe 3O4(001) surfaces, the binding and electrical conductivity in this case are not ideal. Interestingly, we show that transition-metal (Fe, Ni) atoms or clusters facilitate the formation of strong chemical bonding between SWCNTs and Fe3O4(001) surfaces, providing excellent channels for electrons flowing between SWCNTs and Fe3O 4(001) surfaces, which is essential for improving electrical conductivity of the mixed electrodes. The calculated electron conductance of the transition-metal-decorated system is improved by more than 2 orders of magnitude, in agreement with experimental observations. Our results, therefore, suggest a viable way for functionalizing SWCNTs.

Original languageAmerican English
Pages (from-to)2853-2858
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number22
StatePublished - 17 Nov 2011

NREL Publication Number

  • NREL/CP-5200-53579


  • conductivity
  • energy conversion
  • li ion batteries
  • single-wall carbon nanotubes


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