Migration of lithium ions in a nonaqueous Nafion-based polymeric electrolyte: Quantum-chemical modeling

In the framework of the search for promising electrolytes for lithium-ion batteries. quantum-chemical modeling of the structure. Stability, and electronic properties of membranes based on LiNafion*dimethyl sulfoxide (LiNafion*nDMSO, n = 0–18) has been performed. It has been demonstrated that similar membranes are good candidates from the viewpoint of lithium ion transport with barriers of 0.2–0.3 eV, which depend on the number of DMSO molecules per lithium atom.