Abstract
We report an atomistic simulation study at low concentration of lithium in scanning all the possible pathways for Li migration in TiO2 polymorphs. We are particularly interested in showing the effects of the structural properties on the intercalation energies and on the energy barriers for ion diffusion. The most favourable directions for Li+ transport are highlighted and we observe an anisotropic diffusion in rutile, brookite and TiO2-B whereas the diffusion is isotropic in the case of anatase. The lowest energy barrier is calculated in rutile but it is not a key factor to determine the efficiency of Li-battery materials. Intercalation energies of stable and transition states are however important data to take into account as well as the Li pathway in order to evaluate the potentiality of each polymorph for Li migration.
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