Effects of chain length and anions on ion transport in PEO-lithium salt systems

Understanding the transport mechanism of Li+ in solid polymer electrolytes is beneficial for improving the safety and energy density of lithium-ion batteries. In this work, we investigate the effects of chain length of poly (ethylene oxide) (PEO) and anions (TfO-, TFSI-, PFSI-) on ion transport properties in PEO-lithium salt systems using all-atom molecular dynamics simulations. We found that the Li+ and PEO monomers are co-diffusion, regardless of the PEO chain length and the type of anion. The diffusion of Li+ becomes slower with PEO chain length and reaches an asymptotic value. In addition, the motion of the Li+ is the slowest in PEO/LiTfO systems. We conclude that the free volume of the systems plays a decisive role in the transport properties of Li+.