Quantum Chemical Studies of Li Ion Hopping Mechanism in Polymer Electrolytes

The potential energy surface for lithium cation hopping between the oxygens of two polyethylene oxide chains was studied at the molecular level using ab initio molecular orbital theory. Various levels of theory were used. A simple model of two dimethyl ether molecules was used to mimic two polyethylene oxide chains. The barrier for Li cation hopping between the two chains was found to increase with distance between the two oxygens.