Interaction of solid and polymeric lithium electrolytes with composites based on carbon fibers and silicon nanoclusters: Quantum-chemical modeling

Abstract

In the framework of the search for promising electrodes and membranes for lithium-ion batteries, quantum-chemical modeling of the contact area of the solid (Li₁₀GeP₂S₁₂) and polymeric LiNafion · nDMSO-based electrolytes with an anode as carbon fibers coated with silicon nanoclusters (Si_nC_m) has been performed by the density functional theory method with inclusion of gradient correction and periodic conditions (PBE/PAW). It has been found that the polymeric electrolytes form a better contact with the electrode surface than the solid electrolytes. The barriers to lithium transport in the polymeric LiNafion · nDMSO-based electrolyte have been estimated at 0.3 eV, and those to Li migration from the electrolyte into the electrode have been estimated at 0.4 eV.