Aug 31

Phase-field modelling shows the limiting processes in anatase TiO2 electrodes

The improvement of Li-ion battery performance requires development of models that capture the essential physics and chemistry that is happening in Li-ion battery electrode materials. Phase-field modeling has shown to have this ability, providing the opportunity to gain understanding of the complex interactions happening in a battery during (dis)charge.
In this paper, a novel electrochemical phase-field model is presented that captures the thermodynamic and kinetic properties of lithium insertion in TiO2-anatase, a well-known and intensively studied Li-ion battery electrode material. Previous elaborate experimental work on anatase TiO2 provides all parameters necessary for the phase-field simulations, giving the opportunity to gain fundamental insight and validate this phase-field model.
The model shows that, unlike other electrode materials, the kinetic limitations of individual anatase particles limit the performance of full electrodes. Hence, improving the performance of anatase TiO2 electrodes requires increasing the Li-diffusion in anatase particles.
DOI: 10.1103/PhysRevMaterials.1.025404