FIRST PRINCIPLES STUDY ON POLYMORPHISM AND THE PHASE TRANSFORMATION OF LITHIUM METAL POLY-ANION COMPOUND FOR LITHIUM RECHARGEABLE BATTERIES

摘要

Poly-anion based materials such as phosphates, silicates, fluorophosphates/fluorosulfates and borates have been proposed as promising cathodes for Li rechargeable batteries. The variety of combinations between poly-anions and transition metals (TMs) enables intellectual tuning of electrochemical properties of this class of materials. It has been demonstrated that Li intercalation potentials (inductive effect), i storage capacity (variety of crystal structures and molecular weight of poly-anions), thermal stability (oxygen chemical potential) and other factors are critically dependent on the species of poly-anion.