Activity – Stability Volcano Plots for the Investigation of Nano-Sized Electrode Materials in Lithium-Ion Batteries

In the last two decades, materials design in lithium-ion batteries (LIBs) based on first-principles methods has been spurred mainly by computationally demanding investigations of diffusion pathways, redox mechanisms or activation barriers for lithium-ion migration. However, hitherto an expeditious tool with conceptual simplicity that enables a priori computational screening based on thermodynamic considerations in order to propose potential candidates for the usage as electrode materials in LIBs is missing. Here, a novel method based on the application of Volcano plots from catalysis is introduced which allows assessing lithium intercalation in nano-sized electrode materials of LIBs by means of both activity and stability.