Li‐Ion Batteries: Oxygen Vacancies and Ordering of d‐levels Control Voltage Suppression in Oxide Cathodes: the Case of Spinel LiNi0.5Mn1.5O4‐δ (Adv. Funct. Mater. 44/2013)

A microscopic model for voltage suppression in complex transition metal oxides is proposed by M. L. Sushko and co-workers based on careful analysis of the electronic structure and electrostatic potential in one of the most promising cathode materials—LiNi0.5Mn1.5O4—as a case study. On page 5530, ab initio simulations reveal that the electrochemical performance of LiNi0.5Mn1.5O4 and similar transition metal oxides can be finely tuned by controlling the concentration of oxygen vacancies.