Deciphering Transition Metal Diffusion in Anode Battery Materials: A Study on Nb Diffusion in Nb_xTi_1−xO₂

ABSTRACT Demand for fast‐charging lithium‐ion batteries (LIBs) has escalated incredibly in the past few years. A conventional method to improve the performance is to chemically partly substitute the transition metal with another to increase its conductivity. In this study, we have chosen to investigate the lithium diffusion in doped anatase (TiO₂) anodes for high‐rate LIBs. Substitutional doping of TiO₂ with the pentavalent Nb has previously been shown to increase the high‐rate performances of this anode material dramatically. Despite the conventional belief, we explicitly show that Nb is mobile and diffusing at room temperature, and different diffusion mechanisms are discussed. Diffusing Nb in TiO₂ has staggering implications concerning most chemically substituted LIBs and their performance. While the only mobile ion is typically asserted to be Li, this study clearly shows that the transition metals are also diffusing, together with the Li. This implies that a method that can hinder the diffusion of transition metals will increase the performance of our current LIBs even further.