Electrochimica Acta, Vol.80, 84-89, 2012
Influence of the exchange-correlation potential on the electrochemical properties of multicomponent silicate cathode materials
In this paper we report density-functional theory (OFT) calculations at various levels of accuracy to compare the electrochemical properties of several silicate compounds as possible cathode materials in Li-ion batteries. We have tested the already known olivine-like structure (LiMSiO4, M = Mn, Fe, Co, and Ni) and the more recently discovered tetrahedral Pmn2(1) Li2MSiO4 (M = Mn, Fe, Co, and Ni). Our calculations show the influence of exchange and correlation potentials used to compute the redox potentials, electronic band gaps and other properties of these materials. A detailed study of the multicomponent effect on those characteristics gives us useful insight about how to improve the electrochemical performance of the cathode and its efficiency in the Li-ion battery. (C) 2012 Elsevier Ltd. All rights reserved.