Електрохімічні дослідження і квантовохімічні розрахунки системи Si n Li m

Effective (but impracticable in the industrial lithium-ion batteries) ways to improve the cycling parameters of Si-electrodes are high end charge potentials or high charge rates, i.e. reducing the time spent at low electrode potentials vs. Li + /Li 0 . These methods are widely used in academic researches without regard to the practical applicability of the results. We have shown experimentally that by suppressing the crystallization of a-SiLi x  in Si 4 Li 15  and by stimulating formation of amorphous or nanostructured states of lithium – silicon alloys one can significantly improve the electrochemical parameters of silicon electrodes of lithium-ion batteries in cycling mode usually applied to real batteries. Peculiarities of the behavior of electrochemical system Si/Li have been substantiated by the results of quantum-chemical calculations of cluster models for Si n Li m  alloy as dependent on the Si : Li ratio. Thus, the spatial and electronic structure of nanoclusters Si n  (n = 2–16) and Si n Li m  (n = 4, 8, 12, 16; m = 2–54) have been examined theoretically.