Rational Design of TiO_2-Based Anode Materials using Computer Modelling

摘要

On the basis of advanced computer simulations a relationship between the structure and the phase behaviour of Li-intercalated titanates is established. The relationship is based on the charge transfer occurring upon intercalation and strong coupling between electronic and structural degree of freedom. Furthermore, a model inferring phase behaviour of lithiated titanates on consideration of the properties of the parent phase is proposed. As an example, the model is used here for screening of prospective morphologies that would exhibit considerable enhancement of Li-uptake on the nanoscale.