Revealing the different effects of VIB transition metals X (X = Cr, Mo, W) on the electrochemical performance of Li-rich cathode Li2MnO3 by first-principles calculations

The doping of Cr, Mo and W enhances the electrochemical activity of Li 2 MnO 3 via different charge compensation mechanisms. A summary of the variations of charge compensation mechanisms facilitates the rapid design of Li-rich cathodes.