Hexagonal BC3: A robust electrode material for Li, Na, and K ion batteries

Rajendra P. Joshi, Burak Ozdemir, Veronica Barone, Juan E. Peralta

Research output: Contribution to journalArticlepeer-review

64 Scopus citations

Abstract

We have investigated the stability, maximum intercalation capacity, and voltage profile of alkali metal intercalated hexagonal BC3 (MxBC3), for 0 < x ≥ 2 and M = Li, Na, and K. Our calculations, based on dispersion-corrected density functional theory, show that these intercalation compounds are stable with respect to BC3 and their bulk metal counterparts. Moreover, we found that among all MxBC3 considered, the maximum stable capacity corresponds to an x value of 1.5, 1, and 1.5 for Li, Na, and K, respectively. These values are associated with large gravimetric capacities of 572 mA h/g for Na and 858 mA h/g for Li and K. Importantly, we show that metal intercalated hexagonal BC3 has the advantage of a small open-circuit voltage variation of approximately 0.49, 0.12, and 0.16 V for Li, Na, and K, respectively. Our results suggest that BC3 can become a robust alternative to graphitic electrodes in metal ion batteries, thus encouraging further experimental work.

Original languageEnglish
Pages (from-to)2728-2732
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume6
Issue number14
DOIs
StatePublished - Jul 16 2015

Keywords

  • DFT
  • layered materials
  • lithium
  • metal ion
  • potassium
  • sodium
  • van der Waals

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