Theoretical prediction of the 5 V rechargeable Li ion battery using Li₂CoMn₃O₈ as a cathode

Due to the rapid development of computers and cutting edge research methods, it is now possible to use a quantum mechanical electronic structure theory of solids to obtain, completely from first principles, the average voltage of a battery based on intercalation reaction energetics. The results of ab initio calculations by means of the full potential linearized augmented plane wave (FP-LAPW) method, using the computer code WIEN2k, for spin-polarized mixtures of (x = 0, 1, 2, 3 and 4), treating exchange and correlation effects within the generalized gradient approximation (GGA), are presented. The calculated average battery voltage for Li2CoMn3O8 cathode material is around 5 volts. The ab initio calculation result for a 5 V average battery voltage perfectly describes recently experimentally-synthesized LiCo0.5Mn1.5O4 battery cathode material, which showed a discharge plateau starting at around 5 V. The calculated average battery voltages for other x values in the mixture Li2CoxMn4−xO8 (x = 0, 2, 3 and 4) (3.95 V; 4.47 V; 4.19 V and 3.99 V) are considerably below 5 V.