Ab initio calculation of the voltage profile curve of Li insertions in InSb
- 化学化工－已发表论文 
InSb is an important non-carbon-bearing anode material for lithium (ion) batteries. An ab initio method with first-principles pseudopotentials based on the density functional theory has been used to calculate the total energies, formation energies and equilibrium volumes of Li intercalations in InSb in 125 possible cases. Comparing with the experimental voltage profile curve, we have picked out the possible reaction routes of Li insertions in InSb and a theoretical voltage profile curve is reached. Our results show that, from bulk InSb to bulk Li3Sb, there are no possible reaction routes undergoing five or more intermediate phases. The most favored route for undergoing only one intermediate phase is Li + In4Sb4 --> Li1In4Sb4, 11Li + Li1In4Sb4 --> Li12Sb4 + 4In; whereas there exists only one reaction route for undergoing four intermediate phases, that is, Li + In4Sb4 --> Li1In4Sb4, 2Li + Li1In4Sb4 --> Li3In3Sb4, 4Li + Li3In4Sb4 --> Li7In3Sb4 + In, 3Li + Li(7)ln(3)Sb(4) --> Li(10)ln(2)Sb(4) + In, 2Li + Li10In2Sb4 --> Li12Sb4 + 2In.