Compositional Tuning of Structural Stability via Vacancy Filling Mechanism

Researchers in the Center for Nanoscale Materials' NanoBio Interfaces and Theory & Modeling groups, together with researchers from the University of Chicago, found an integrated experimental and computational approach that demonstrates a lithium-ion composition-dependent stability of vacancy-enriched cubic TiO₂ anode subjected to high pressures in the GPa range. A unique atomistic scale response mechanism was found in which cation intercalation induces remarkable stability of defective materials under applied stress. These findings can potentially benefit the optimization of battery electrodes while demonstrating that high cationic vacancy-containing cubic materials can better accommodate electrode stress, leading to improved long-term stability for lithium-ion battery operation. (more...)