BINDING OF ETHER AND CARBONYL OXYGENS TO LITHIUM ION

The power of a lithium battery depends on the mobility of the lithium ion. Since the lithium ion, Li+, binds to the mobile and nonmobile molecules in the electrolyte, then the strength of the Li+ binding affects the conductivity of the electrolyte. The binding of dimethyl ether, diethyl ether, acetone, ethylene carbonate, and propylene carbonate to lithium ion is calculated using ab initio quantum mechanics techniques. The binding of water and acetaldehyde to Li+ has been calculated for higher coordination numbers. Using these energies, coordination numbers are predicted for all the species studied. These energetics also provide the basis for molecular simulations of cationic transport in the electrolyte.