Phase Transformations of Anatase TiO_2 on Cation Intercalation from First Principles Simulation

摘要

The phase transformations of anatase on Li-, H- and Na- intercalation are analyzed, for a variety of different insertion concentrations, using first principle calculations. Predicted structures are based on symmetry unconstrained optimization of all internal degrees of freedom and the unit cell shape and volume. The maximum insertion concentrations are determined, the phase stability of the predicted structures examined and the mechanism of the phase transformations discussed.