Chemistry, Vol 5, No 2 (2012)

Theoretical investigation of intercalated compound of LixBC3

Nataly Eliseeva

Abstract


Intercalated compounds of LixBC3 with different lithium concentration were investigated in this work for possible use of such materials as ionic conductors. Thermodynamic stability of each structure and different modes of lithium migration between layers of graphite-like BC3 were estimated. It was shown that intercalated compounds of LixBC3, where lithium mass fraction is 0.0903-0.2295, are more stable than compounds of LixC with lithium mass fraction of 0.0886-0.2258. According to the calculations’ results, processes of lithium migration between layers of ВС3 and LixBC3 got relatively low energetic barriers that allow us to talk about possible use of investigated material as ionic conductor.