Lithium insertion and removal from the electrodes of a Li battery is accompanied by a variety of solid-state kinetic processes including Li diffusion and phase transformations. The mechanisms of these processes are determined not only by the chemistry of the electrode materials but also their crystal structure. This is clearly demonstrated by a comparison of the disparate charge and discharge characteristics of different polymorphs of TiO2. While it remains a challenge to isolate the various kinetic processes within electrode materials experimentally, first-principles statistical mechanical approaches have proven invaluable in shedding light on intrinsic thermodynamic and kinetic properties of electrode materials. Applied to the study of Li insertion in TiO2, these methods have elucidated how crystal structure affects solid-state Li diffusion and the mechanisms with which two-phase reactions can occur.

Role of crystal structure complexity on reaction mechanisms in Li ion batteries

244th National Meeting (2012)

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