Multicomponent Silicate Cathode Materials for Rechargeable Li-Ion Batteries: An Ab Initio Study

A first principles investigation is performed to study the structural and electrochemical properties of new multicomponent silicate materials that can be suitable for the cathode of rechargeable Li-ion batteries. The distribution of different transition metals in the silicate structure alters the structural and electronic properties of the crystal, affecting its kinetics, redox potentials and both ionic and electronic conductivities. We also explain the effect of the multiple interactions between Li ions and the transition metals. These multicomponent structures represent a very powerful strategy to control the electrochemical performance of the silicates. In this work, we finally address the implications of such strategy on the design of Li-ion batteries. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.067301jes] All rights reserved.